CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁
1	2	no	C2	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-312.245285
Energy at 298.15K	-312.260613
HF Energy	-312.245285
Nuclear repulsion energy	310.184764

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3129	3008	80.55
2	A₁	3062	2943	54.69
3	A₁	3033	2916	29.25
4	A₁	2983	2867	115.00
5	A₁	1543	1483	9.04
6	A₁	1530	1470	12.28
7	A₁	1521	1462	0.75
8	A₁	1457	1400	1.13
9	A₁	1436	1380	5.74
10	A₁	1359	1307	1.02
11	A₁	1176	1130	0.59
12	A₁	1073	1031	0.74
13	A₁	952	915	3.00
14	A₁	923	888	23.30
15	A₁	421	404	0.48
16	A₁	309	298	0.14
17	A₁	102	98	0.44
18	A₂	3130	3009	0.00
19	A₂	3102	2982	0.00
20	A₂	3020	2904	0.00
21	A₂	1523	1464	0.00
22	A₂	1315	1264	0.00
23	A₂	1263	1214	0.00
24	A₂	1172	1126	0.00
25	A₂	908	873	0.00
26	A₂	780	750	0.00
27	A₂	221	213	0.00
28	A₂	126	121	0.00
29	A₂	66	64	0.00
30	B₁	3131	3010	210.85
31	B₁	3102	2982	0.45
32	B₁	3022	2905	116.42
33	B₁	1523	1464	23.99
34	B₁	1318	1267	0.01
35	B₁	1268	1219	2.54
36	B₁	1194	1148	3.56
37	B₁	920	884	2.79
38	B₁	783	753	11.30
39	B₁	224	215	0.31
40	B₁	142	136	9.90
41	B₁	53	51	0.52
42	B₂	3129	3008	30.14
43	B₂	3061	2942	1.48
44	B₂	3033	2916	59.48
45	B₂	2971	2856	20.62
46	B₂	1535	1475	7.42
47	B₂	1525	1466	0.23
48	B₂	1517	1459	7.83
49	B₂	1438	1382	21.42
50	B₂	1405	1351	23.78
51	B₂	1343	1291	4.98
52	B₂	1143	1099	0.04
53	B₂	1101	1059	198.22
54	B₂	1063	1022	3.41
55	B₂	905	870	2.59
56	B₂	502	483	6.90
57	B₂	248	238	1.54

Unscaled Zero Point Vibrational Energy (zpe) 42615.2 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 40966.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/SDD

A	B	C
0.44730	0.02565	0.02494

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/SDD

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.368
C2	0.000	1.224	-0.425
C3	0.000	-1.224	-0.425
C4	0.000	2.413	0.539
C5	0.000	-2.413	0.539
C6	0.000	3.767	-0.202
C7	0.000	-3.767	-0.202
H8	0.893	1.251	-1.076
H9	-0.893	1.251	-1.076
H10	-0.893	-1.251	-1.076
H11	0.893	-1.251	-1.076
H12	0.882	2.335	1.189
H13	-0.882	2.335	1.189
H14	-0.882	-2.335	1.189
H15	0.882	-2.335	1.189
H16	0.000	4.601	0.511
H17	-0.888	3.873	-0.841
H18	0.888	3.873	-0.841
H19	0.000	-4.601	0.511
H20	0.888	-3.873	-0.841
H21	-0.888	-3.873	-0.841

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4582	1.4582	2.4189	2.4189	3.8098	3.8098	2.1087	2.1087	2.1087	2.1087	2.6276	2.6276	2.6276	2.6276	4.6035	4.1533	4.1533	4.6035	4.1533	4.1533
C2	1.4582		2.4474	1.5309	3.7622	2.5530	4.9956	1.1055	1.1055	2.7101	2.7101	2.1490	2.1490	4.0060	4.0060	3.5048	2.8250	2.8250	5.8997	5.1903	5.1903
C3	1.4582	2.4474		3.7622	1.5309	4.9956	2.5530	2.7101	2.7101	1.1055	1.1055	4.0060	4.0060	2.1490	2.1490	5.8997	5.1903	5.1903	3.5048	2.8250	2.8250
C4	2.4189	1.5309	3.7622		4.8257	1.5435	6.2240	2.1809	2.1809	4.1022	4.1022	1.0981	1.0981	4.8726	4.8726	2.1886	2.1964	2.1964	7.0142	6.4965	6.4965
C5	2.4189	3.7622	1.5309	4.8257		6.2240	1.5435	4.1022	4.1022	2.1809	2.1809	4.8726	4.8726	1.0981	1.0981	7.0142	6.4965	6.4965	2.1886	2.1964	2.1964
C6	3.8098	2.5530	4.9956	1.5435	6.2240		7.5339	2.8094	2.8094	5.1710	5.1710	2.1823	2.1823	6.3204	6.3204	1.0973	1.0989	1.0989	8.3985	7.7180	7.7180
C7	3.8098	4.9956	2.5530	6.2240	1.5435	7.5339		5.1710	5.1710	2.8094	2.8094	6.3204	6.3204	2.1823	2.1823	8.3985	7.7180	7.7180	1.0973	1.0989	1.0989
H8	2.1087	1.1055	2.7101	2.1809	4.1022	2.8094	5.1710		1.7867	3.0741	2.5016	2.5111	3.0751	4.5977	4.2413	3.8133	3.1789	2.6329	6.1288	5.1293	5.4298
H9	2.1087	1.1055	2.7101	2.1809	4.1022	2.8094	5.1710	1.7867		2.5016	3.0741	3.0751	2.5111	4.2413	4.5977	3.8133	2.6329	3.1789	6.1288	5.4298	5.1293
H10	2.1087	2.7101	1.1055	4.1022	2.1809	5.1710	2.8094	3.0741	2.5016		1.7867	4.5977	4.2413	2.5111	3.0751	6.1288	5.1293	5.4298	3.8133	3.1789	2.6329
H11	2.1087	2.7101	1.1055	4.1022	2.1809	5.1710	2.8094	2.5016	3.0741	1.7867		4.2413	4.5977	3.0751	2.5111	6.1288	5.4298	5.1293	3.8133	2.6329	3.1789
H12	2.6276	2.1490	4.0060	1.0981	4.8726	2.1823	6.3204	2.5111	3.0751	4.5977	4.2413		1.7632	4.9919	4.6702	2.5245	3.1010	2.5466	7.0250	6.5316	6.7670
H13	2.6276	2.1490	4.0060	1.0981	4.8726	2.1823	6.3204	3.0751	2.5111	4.2413	4.5977	1.7632		4.6702	4.9919	2.5245	2.5466	3.1010	7.0250	6.7670	6.5316
H14	2.6276	4.0060	2.1490	4.8726	1.0981	6.3204	2.1823	4.5977	4.2413	2.5111	3.0751	4.9919	4.6702		1.7632	7.0250	6.5316	6.7670	2.5245	3.1010	2.5466
H15	2.6276	4.0060	2.1490	4.8726	1.0981	6.3204	2.1823	4.2413	4.5977	3.0751	2.5111	4.6702	4.9919	1.7632		7.0250	6.7670	6.5316	2.5245	2.5466	3.1010
H16	4.6035	3.5048	5.8997	2.1886	7.0142	1.0973	8.3985	3.8133	3.8133	6.1288	6.1288	2.5245	2.5245	7.0250	7.0250		1.7733	1.7733	9.2026	8.6273	8.6273
H17	4.1533	2.8250	5.1903	2.1964	6.4965	1.0989	7.7180	3.1789	2.6329	5.1293	5.4298	3.1010	2.5466	6.5316	6.7670	1.7733		1.7759	8.6273	7.9472	7.7463
H18	4.1533	2.8250	5.1903	2.1964	6.4965	1.0989	7.7180	2.6329	3.1789	5.4298	5.1293	2.5466	3.1010	6.7670	6.5316	1.7733	1.7759		8.6273	7.7463	7.9472
H19	4.6035	5.8997	3.5048	7.0142	2.1886	8.3985	1.0973	6.1288	6.1288	3.8133	3.8133	7.0250	7.0250	2.5245	2.5245	9.2026	8.6273	8.6273		1.7733	1.7733
H20	4.1533	5.1903	2.8250	6.4965	2.1964	7.7180	1.0989	5.1293	5.4298	3.1789	2.6329	6.5316	6.7670	3.1010	2.5466	8.6273	7.9472	7.7463	1.7733		1.7759
H21	4.1533	5.1903	2.8250	6.4965	2.1964	7.7180	1.0989	5.4298	5.1293	2.6329	3.1789	6.7670	6.5316	2.5466	3.1010	8.6273	7.7463	7.9472	1.7733	1.7759

picture of di-n-propyl ether state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	108.021	O1	C2	H8	109.915
O1	C2	H9	109.915	O1	C3	C5	108.021
O1	C3	H10	109.915	O1	C3	H11	109.915
C2	O1	C3	114.112	C2	C4	C6	112.280
C2	C4	H12	108.532	C2	C4	H13	108.532
C3	C5	C7	112.280	C3	C5	H14	108.532
C3	C5	H15	108.532	C4	C2	H8	110.589
C4	C2	H9	110.589	C4	C6	H16	110.813
C4	C6	H17	111.330	C4	C6	H18	111.330
C5	C3	H10	110.589	C5	C3	H11	110.589
C5	C7	H19	110.813	C5	C7	H20	111.330
C5	C7	H21	111.330	C6	C4	H12	110.259
C6	C4	H13	110.259	C7	C5	H14	110.259
C7	C5	H15	110.259	H8	C2	H9	107.816
H10	C3	H11	107.816	H12	C4	H13	106.803
H14	C5	H15	106.803	H16	C6	H17	107.696
H16	C6	H18	107.696	H17	C6	H18	107.808
H19	C7	H20	107.696	H19	C7	H21	107.696
H20	C7	H21	107.808

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	O	-0.324
2	C	-0.166
3	C	-0.166
4	C	-0.332
5	C	-0.332
6	C	-0.637
7	C	-0.637
8	H	0.161
9	H	0.161
10	H	0.161
11	H	0.161
12	H	0.194
13	H	0.194
14	H	0.194
15	H	0.194
16	H	0.206
17	H	0.191
18	H	0.191
19	H	0.206
20	H	0.191
21	H	0.191

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-1.480	1.480
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.156	0.000	0.000
y	0.000	-42.532	0.000
z	0.000	0.000	-46.429

Traceless
	x	y	z
x	-0.675	0.000	0.000
y	0.000	3.260	0.000
z	0.000	0.000	-2.585

Polar
3z²-r²	-5.170
x²-y²	-2.624
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.599	0.000	0.000
y	0.000	12.827	0.000
z	0.000	0.000	8.947

<r²> (average value of r²) Å²

<r²>	446.764
(<r²>)^1/2	21.137

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-312.244836
Energy at 298.15K	-312.260380
HF Energy	-312.244836
Nuclear repulsion energy	320.613621

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3029	16.61
2	A	3123	3002	101.68
3	A	3096	2976	7.24
4	A	3050	2932	8.48
5	A	3037	2920	10.69
6	A	3023	2906	0.13
7	A	2984	2869	131.36
8	A	1538	1479	4.27
9	A	1534	1475	11.46
10	A	1517	1458	6.96
11	A	1504	1446	0.59
12	A	1452	1396	2.12
13	A	1428	1373	5.51
14	A	1394	1341	0.02
15	A	1315	1264	0.81
16	A	1259	1211	0.02
17	A	1178	1132	0.77
18	A	1138	1094	5.60
19	A	1098	1055	6.44
20	A	946	909	0.83
21	A	912	877	10.88
22	A	897	863	6.79
23	A	754	725	0.08
24	A	469	450	0.10
25	A	327	314	0.39
26	A	256	246	0.89
27	A	158	152	0.21
28	A	107	103	0.08
29	A	37	36	0.00
30	B	3151	3029	74.38
31	B	3123	3002	55.26
32	B	3096	2976	39.09
33	B	3049	2931	117.67
34	B	3037	2920	103.54
35	B	3024	2907	77.09
36	B	2973	2858	13.23
37	B	1534	1474	13.37
38	B	1524	1465	2.34
39	B	1515	1456	18.50
40	B	1504	1446	10.15
41	B	1432	1377	24.03
42	B	1395	1341	0.96
43	B	1387	1333	34.87
44	B	1308	1257	2.42
45	B	1266	1217	6.91
46	B	1179	1133	2.56
47	B	1132	1089	37.68
48	B	1116	1073	59.95
49	B	1027	987	103.92
50	B	946	909	0.42
51	B	883	849	0.86
52	B	800	769	7.06
53	B	487	468	2.34
54	B	322	310	1.59
55	B	212	204	2.75
56	B	154	148	8.32
57	B	69	67	2.74

Unscaled Zero Point Vibrational Energy (zpe) 42662.1 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 41011.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/SDD

A	B	C
0.17639	0.03570	0.03426

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/SDD

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.103
C2	0.038	1.223	0.898
C3	-0.038	-1.223	0.898
C4	0.000	2.419	-0.059
C5	0.000	-2.419	-0.059
C6	-1.317	2.506	-0.857
C7	1.317	-2.506	-0.857
H8	-0.826	1.250	1.587
H9	0.961	1.239	1.506
H10	0.826	-1.250	1.587
H11	-0.961	-1.239	1.506
H12	0.850	2.336	-0.750
H13	0.148	3.338	0.528
H14	-0.850	-2.336	-0.750
H15	-0.148	-3.338	0.528
H16	-1.298	3.350	-1.559
H17	-1.476	1.584	-1.427
H18	-2.176	2.645	-0.186
H19	1.298	-3.350	-1.559
H20	1.476	-1.584	-1.427
H21	2.176	-2.645	-0.186

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4590	1.4590	2.4240	2.4240	2.9898	2.9898	2.1083	2.1040	2.1083	2.1040	2.6280	3.3677	2.6280	3.3677	3.9590	2.6520	3.4375	3.9590	2.6520	3.4375
C2	1.4590		2.4472	1.5322	3.7655	2.5624	4.3156	1.1058	1.1047	2.6851	2.7260	2.1480	2.1495	4.0212	4.5793	3.5142	2.7987	2.8466	5.3423	3.9187	4.5506
C3	1.4590	2.4472		3.7655	1.5322	4.3156	2.5624	2.6851	2.7260	1.1058	1.1047	4.0212	4.5793	2.1480	2.1495	5.3423	3.9187	4.5506	3.5142	2.7987	2.8466
C4	2.4240	1.5322	3.7655		4.8371	1.5423	5.1600	2.1813	2.1827	4.1048	4.0932	1.0987	1.1007	4.8787	5.7879	2.1913	2.1786	2.1917	6.1004	4.4805	5.5130
C5	2.4240	3.7655	1.5322	4.8371		5.1600	1.5423	4.1048	4.0932	2.1813	2.1827	4.8787	5.7879	1.0987	1.1007	6.1004	4.4805	5.5130	2.1913	2.1786	2.1917
C6	2.9898	2.5624	4.3156	1.5423	5.1600		5.6624	2.7916	3.5183	4.9675	4.4435	2.1764	2.1809	4.8655	6.1186	1.0979	1.0954	1.0993	6.4521	4.9861	6.2602
C7	2.9898	4.3156	2.5624	5.1600	1.5423	5.6624		4.9675	4.4435	2.7916	3.5183	4.8655	6.1186	2.1764	2.1809	6.4521	4.9861	6.2602	1.0979	1.0954	1.0993
H8	2.1083	1.1058	2.6851	2.1813	4.1048	2.7916	4.9675		1.7888	2.9967	2.4941	3.0742	2.5355	4.2797	4.7566	3.8119	3.1012	2.6290	5.9641	4.7349	5.2278
H9	2.1040	1.1047	2.7260	2.1827	4.0932	3.5183	4.4435	1.7888		2.4941	3.1361	2.5110	2.4535	4.5990	4.8098	4.3535	3.8292	3.8315	5.5296	4.1043	4.4081
H10	2.1083	2.6851	1.1058	4.1048	2.1813	4.9675	2.7916	2.9967	2.4941		1.7888	4.2797	4.7566	3.0742	2.5355	5.9641	4.7349	5.2278	3.8119	3.1012	2.6290
H11	2.1040	2.7260	1.1047	4.0932	2.1827	4.4435	3.5183	2.4941	3.1361	1.7888		4.5990	4.8098	2.5110	2.4535	5.5296	4.1043	4.4081	4.3535	3.8292	3.8315
H12	2.6280	2.1480	4.0212	1.0987	4.8787	2.1764	4.8655	3.0742	2.5110	4.2797	4.5990		1.7694	4.9710	5.9004	2.5096	2.5369	3.0941	5.7606	4.0270	5.1849
H13	3.3677	2.1495	4.5793	1.1007	5.7879	2.1809	6.1186	2.5355	2.4535	4.7566	4.8098	1.7694		5.9004	6.6817	2.5390	3.0879	2.5282	7.0998	5.4602	6.3574
H14	2.6280	4.0212	2.1480	4.8787	1.0987	4.8655	2.1764	4.2797	4.5990	3.0742	2.5110	4.9710	5.9004		1.7694	5.7606	4.0270	5.1849	2.5096	2.5369	3.0941
H15	3.3677	4.5793	2.1495	5.7879	1.1007	6.1186	2.1809	4.7566	4.8098	2.5355	2.4535	5.9004	6.6817	1.7694		7.0998	5.4602	6.3574	2.5390	3.0879	2.5282
H16	3.9590	3.5142	5.3423	2.1913	6.1004	1.0979	6.4521	3.8119	4.3535	5.9641	5.5296	2.5096	2.5390	5.7606	7.0998		1.7799	1.7761	7.1858	5.6626	7.0639
H17	2.6520	2.7987	3.9187	2.1786	4.4805	1.0954	4.9861	3.1012	3.8292	4.7349	4.1043	2.5369	3.0879	4.0270	5.4602	1.7799		1.7762	5.6626	4.3313	5.7246
H18	3.4375	2.8466	4.5506	2.1917	5.5130	1.0993	6.2602	2.6290	3.8315	5.2278	4.4081	3.0941	2.5282	5.1849	6.3574	1.7761	1.7762		7.0639	5.7246	6.8506
H19	3.9590	5.3423	3.5142	6.1004	2.1913	6.4521	1.0979	5.9641	5.5296	3.8119	4.3535	5.7606	7.0998	2.5096	2.5390	7.1858	5.6626	7.0639		1.7799	1.7761
H20	2.6520	3.9187	2.7987	4.4805	2.1786	4.9861	1.0954	4.7349	4.1043	3.1012	3.8292	4.0270	5.4602	2.5369	3.0879	5.6626	4.3313	5.7246	1.7799		1.7762
H21	3.4375	4.5506	2.8466	5.5130	2.1917	6.2602	1.0993	5.2278	4.4081	2.6290	3.8315	5.1849	6.3574	3.0941	2.5282	7.0639	5.7246	6.8506	1.7761	1.7762

picture of di-n-propyl ether state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	108.240	O1	C2	H8	109.808
O1	C2	H9	109.529	O1	C3	C5	108.240
O1	C3	H10	109.808	O1	C3	H11	109.529
C2	O1	C3	113.991	C2	C4	C6	112.907
C2	C4	H12	108.332	C2	C4	H13	108.340
C3	C5	C7	112.907	C3	C5	H14	108.332
C3	C5	H15	108.340	C4	C2	H8	110.517
C4	C2	H9	110.694	C4	C6	H16	111.076
C4	C6	H17	110.219	C4	C6	H18	111.020
C5	C3	H10	110.517	C5	C3	H11	110.694
C5	C7	H19	111.076	C5	C7	H20	110.219
C5	C7	H21	111.020	C6	C4	H12	109.858
C6	C4	H13	110.089	C7	C5	H14	109.858
C7	C5	H15	110.089	H8	C2	H9	108.048
H10	C3	H11	108.048	H12	C4	H13	107.127
H14	C5	H15	107.127	H16	C6	H17	108.491
H16	C6	H18	107.873	H17	C6	H18	108.057
H19	C7	H20	108.491	H19	C7	H21	107.873
H20	C7	H21	108.057

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	O	-0.337
2	C	-0.165
3	C	-0.165
4	C	-0.329
5	C	-0.329
6	C	-0.630
7	C	-0.630
8	H	0.157
9	H	0.173
10	H	0.157
11	H	0.173
12	H	0.192
13	H	0.167
14	H	0.192
15	H	0.167
16	H	0.193
17	H	0.228
18	H	0.181
19	H	0.193
20	H	0.228
21	H	0.181

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	1.511	1.511
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.145	0.602	0.000
y	0.602	-42.924	0.000
z	0.000	0.000	-44.604

Traceless
	x	y	z
x	-2.381	0.602	0.000
y	0.602	2.450	0.000
z	0.000	0.000	-0.069

Polar
3z²-r²	-0.138
x²-y²	-3.221
xy	0.602
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.164	-0.474	0.000
y	-0.474	11.553	0.000
z	0.000	0.000	9.284

<r²> (average value of r²) Å²

<r²>	353.819
(<r²>)^1/2	18.810

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)

using model chemistry: B3LYP/SDD

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C3H7OC3H7 (di-n-propyl ether)

using model chemistry: B3LYP/SDD

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)