CCCBDB calculation results Page

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

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at G3B3

	hartrees
Energy at 0K	-311.985810
Energy at 298.15K	-311.975110
HF Energy	-312.290708
Nuclear repulsion energy	313.774195

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3119	2995	50.69
2	A₁	3053	2932	58.05
3	A₁	3044	2923	12.75
4	A₁	2966	2849	91.35
5	A₁	1567	1505	0.21
6	A₁	1539	1478	5.33
7	A₁	1524	1464	0.01
8	A₁	1477	1418	1.19
9	A₁	1442	1385	1.46
10	A₁	1358	1305	1.95
11	A₁	1181	1135	2.21
12	A₁	1067	1025	5.98
13	A₁	1007	967	19.59
14	A₁	931	894	6.23
15	A₁	436	419	0.55
16	A₁	318	306	0.22
17	A₁	105	101	0.18
18	A₂	3110	2987	0.00
19	A₂	3084	2961	0.00
20	A₂	2983	2865	0.00
21	A₂	1531	1470	0.00
22	A₂	1331	1278	0.00
23	A₂	1281	1230	0.00
24	A₂	1193	1145	0.00
25	A₂	908	872	0.00
26	A₂	775	744	0.00
27	A₂	236	227	0.00
28	A₂	140	135	0.00
29	A₂	78	75	0.00
30	B₁	3110	2987	138.69
31	B₁	3084	2962	7.55
32	B₁	2983	2864	121.87
33	B₁	1531	1470	12.44
34	B₁	1333	1280	0.41
35	B₁	1289	1238	3.04
36	B₁	1217	1168	4.58
37	B₁	920	883	3.48
38	B₁	776	746	3.17
39	B₁	238	228	0.29
40	B₁	161	155	5.15
41	B₁	57	54	0.28
42	B₂	3118	2995	23.57
43	B₂	3052	2931	5.80
44	B₂	3044	2923	38.13
45	B₂	2953	2836	14.27
46	B₂	1549	1487	10.20
47	B₂	1536	1475	0.01
48	B₂	1523	1462	2.32
49	B₂	1442	1385	3.12
50	B₂	1428	1372	41.18
51	B₂	1344	1290	25.03
52	B₂	1166	1120	246.48
53	B₂	1134	1089	0.32
54	B₂	1054	1012	0.03
55	B₂	904	868	1.48
56	B₂	514	494	4.66
57	B₂	253	243	0.65

Unscaled Zero Point Vibrational Energy (zpe) 42747.5 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 41050.5 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/6-31G*

A	B	C
0.45307	0.02635	0.02562

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.376
C2	0.000	1.183	-0.402
C3	0.000	-1.183	-0.402
C4	0.000	2.385	0.535
C5	0.000	-2.385	0.535
C6	0.000	3.718	-0.219
C7	0.000	-3.718	-0.219
H8	0.887	1.210	-1.060
H9	-0.887	1.210	-1.060
H10	-0.887	-1.210	-1.060
H11	0.887	-1.210	-1.060
H12	0.879	2.317	1.187
H13	-0.879	2.317	1.187
H14	-0.879	-2.317	1.187
H15	0.879	-2.317	1.187
H16	0.000	4.564	0.477
H17	-0.885	3.817	-0.860
H18	0.885	3.817	-0.860
H19	0.000	-4.564	0.477
H20	0.885	-3.817	-0.860
H21	-0.885	-3.817	-0.860

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		1.4158	1.4158	2.3906	2.3906	3.7658	3.7658	2.0764	2.0764	2.0764	2.0764	2.6077	2.6077	2.6077	2.6077	4.5651	4.1082	4.1082	4.5651	4.1082	4.1082
C2	1.4158		2.3665	1.5238	3.6894	2.5418	4.9051	1.1050	1.1050	2.6358	2.6358	2.1408	2.1408	3.9433	3.9433	3.4930	2.8158	2.8158	5.8140	5.0983	5.0983
C3	1.4158	2.3665		3.6894	1.5238	4.9051	2.5418	2.6358	2.6358	1.1050	1.1050	3.9433	3.9433	2.1408	2.1408	5.8140	5.0983	5.0983	3.4930	2.8158	2.8158
C4	2.3906	1.5238	3.6894		4.7707	1.5316	6.1502	2.1705	2.1705	4.0318	4.0318	1.0972	1.0972	4.8281	4.8281	2.1794	2.1857	2.1857	6.9496	6.4183	6.4183
C5	2.3906	3.6894	1.5238	4.7707		6.1502	1.5316	4.0318	4.0318	2.1705	2.1705	4.8281	4.8281	1.0972	1.0972	6.9496	6.4183	6.4183	2.1794	2.1857	2.1857
C6	3.7658	2.5418	4.9051	1.5316	6.1502		7.4369	2.7904	2.7904	5.0777	5.0777	2.1715	2.1715	6.2592	6.2592	1.0952	1.0970	1.0970	8.3116	7.6140	7.6140
C7	3.7658	4.9051	2.5418	6.1502	1.5316	7.4369		5.0777	5.0777	2.7904	2.7904	6.2592	6.2592	2.1715	2.1715	8.3116	7.6140	7.6140	1.0952	1.0970	1.0970
H8	2.0764	1.1050	2.6358	2.1705	4.0318	2.7904	5.0777		1.7748	3.0010	2.4199	2.5047	3.0652	4.5397	4.1817	3.7945	3.1587	2.6144	6.0404	5.0306	5.3338
H9	2.0764	1.1050	2.6358	2.1705	4.0318	2.7904	5.0777	1.7748		2.4199	3.0010	3.0652	2.5047	4.1817	4.5397	3.7945	2.6144	3.1587	6.0404	5.3338	5.0306
H10	2.0764	2.6358	1.1050	4.0318	2.1705	5.0777	2.7904	3.0010	2.4199		1.7748	4.5397	4.1817	2.5047	3.0652	6.0404	5.0306	5.3338	3.7945	3.1587	2.6144
H11	2.0764	2.6358	1.1050	4.0318	2.1705	5.0777	2.7904	2.4199	3.0010	1.7748		4.1817	4.5397	3.0652	2.5047	6.0404	5.3338	5.0306	3.7945	2.6144	3.1587
H12	2.6077	2.1408	3.9433	1.0972	4.8281	2.1715	6.2592	2.5047	3.0652	4.5397	4.1817		1.7590	4.9566	4.6339	2.5153	3.0909	2.5376	6.9732	6.4662	6.7027
H13	2.6077	2.1408	3.9433	1.0972	4.8281	2.1715	6.2592	3.0652	2.5047	4.1817	4.5397	1.7590		4.6339	4.9566	2.5153	2.5376	3.0909	6.9732	6.7027	6.4662
H14	2.6077	3.9433	2.1408	4.8281	1.0972	6.2592	2.1715	4.5397	4.1817	2.5047	3.0652	4.9566	4.6339		1.7590	6.9732	6.4662	6.7027	2.5153	3.0909	2.5376
H15	2.6077	3.9433	2.1408	4.8281	1.0972	6.2592	2.1715	4.1817	4.5397	3.0652	2.5047	4.6339	4.9566	1.7590		6.9732	6.7027	6.4662	2.5153	2.5376	3.0909
H16	4.5651	3.4930	5.8140	2.1794	6.9496	1.0952	8.3116	3.7945	3.7945	6.0404	6.0404	2.5153	2.5153	6.9732	6.9732		1.7689	1.7689	9.1279	8.5327	8.5327
H17	4.1082	2.8158	5.0983	2.1857	6.4183	1.0970	7.6140	3.1587	2.6144	5.0306	5.3338	3.0909	2.5376	6.4662	6.7027	1.7689		1.7703	8.5327	7.8360	7.6334
H18	4.1082	2.8158	5.0983	2.1857	6.4183	1.0970	7.6140	2.6144	3.1587	5.3338	5.0306	2.5376	3.0909	6.7027	6.4662	1.7689	1.7703		8.5327	7.6334	7.8360
H19	4.5651	5.8140	3.4930	6.9496	2.1794	8.3116	1.0952	6.0404	6.0404	3.7945	3.7945	6.9732	6.9732	2.5153	2.5153	9.1279	8.5327	8.5327		1.7689	1.7689
H20	4.1082	5.0983	2.8158	6.4183	2.1857	7.6140	1.0970	5.0306	5.3338	3.1587	2.6144	6.4662	6.7027	3.0909	2.5376	8.5327	7.8360	7.6334	1.7689		1.7703
H21	4.1082	5.0983	2.8158	6.4183	2.1857	7.6140	1.0970	5.3338	5.0306	2.6144	3.1587	6.7027	6.4662	2.5376	3.0909	8.5327	7.6334	7.8360	1.7689	1.7703

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	109.445	O1	C2	H8	109.839
O1	C2	H9	109.839	O1	C3	C5	109.445
O1	C3	H10	109.839	O1	C3	H11	109.839
C2	O1	C3	113.617	C2	C4	C6	113.127
C2	C4	H12	108.110	C2	C4	H13	108.110
C3	C5	C7	113.127	C3	C5	H14	108.110
C3	C5	H15	108.110	C4	C2	H8	110.199
C4	C2	H9	110.199	C4	C6	H16	111.687
C4	C6	H17	111.522	C4	C6	H18	111.522
C5	C3	H10	110.199	C5	C3	H11	110.199
C5	C7	H19	111.687	C5	C7	H20	111.522
C5	C7	H21	111.522	C6	C4	H12	110.446
C6	C4	H13	110.446	C7	C5	H14	110.446
C7	C5	H15	110.446	H8	C2	H9	107.295
H10	C3	H11	107.295	H12	C4	H13	106.334
H14	C5	H15	106.334	H16	C6	H17	107.310
H16	C6	H18	107.310	H17	C6	H18	107.239
H19	C7	H20	107.310	H19	C7	H21	107.310
H20	C7	H21	107.239

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.482
2	C	0.005
3	C	0.005
4	C	-0.265
5	C	-0.265
6	C	-0.452
7	C	-0.452
8	H	0.112
9	H	0.112
10	H	0.112
11	H	0.112
12	H	0.146
13	H	0.146
14	H	0.146
15	H	0.146
16	H	0.149
17	H	0.144
18	H	0.144
19	H	0.149
20	H	0.144
21	H	0.144

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	-0.900	0.900
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	436.567
(<r²>)^1/2	20.894

Conformer 2 (C2)

Jump to S1C1

Energy calculated at G3B3

	hartrees
Energy at 0K	-311.986394
Energy at 298.15K	-312.002782
HF Energy	-312.291314
Nuclear repulsion energy	324.160135

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3137	3013	8.80
2	A	3111	2988	63.09
3	A	3079	2957	13.54
4	A	3049	2928	4.48
5	A	3045	2924	7.65
6	A	2990	2872	9.36
7	A	2968	2851	95.04
8	A	1562	1500	0.88
9	A	1541	1480	3.94
10	A	1526	1465	6.33
11	A	1510	1450	0.77
12	A	1470	1412	3.91
13	A	1436	1379	0.87
14	A	1399	1343	1.52
15	A	1329	1276	2.34
16	A	1280	1229	0.07
17	A	1193	1146	5.77
18	A	1154	1108	9.69
19	A	1085	1042	5.55
20	A	963	925	7.16
21	A	932	895	8.36
22	A	904	868	0.58
23	A	761	731	0.47
24	A	483	464	0.09
25	A	335	321	0.34
26	A	271	260	0.64
27	A	168	162	0.05
28	A	113	108	0.02
29	A	46	44	0.00
30	B	3137	3012	54.32
31	B	3111	2987	34.98
32	B	3079	2957	37.06
33	B	3048	2927	44.62
34	B	3045	2924	78.68
35	B	2989	2870	116.89
36	B	2956	2839	14.01
37	B	1541	1480	0.17
38	B	1539	1478	13.31
39	B	1525	1465	7.07
40	B	1510	1450	2.66
41	B	1440	1383	13.97
42	B	1414	1358	38.04
43	B	1393	1338	32.32
44	B	1320	1268	1.67
45	B	1290	1238	6.18
46	B	1196	1149	4.49
47	B	1171	1124	162.72
48	B	1115	1071	38.57
49	B	1033	992	32.46
50	B	945	908	1.06
51	B	881	846	0.12
52	B	795	764	2.47
53	B	501	482	0.99
54	B	325	313	0.54
55	B	223	214	2.14
56	B	169	163	4.28
57	B	76	73	1.38

Unscaled Zero Point Vibrational Energy (zpe) 42803.7 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 41104.4 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/6-31G*

A	B	C
0.17718	0.03693	0.03508

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.122
C2	0.019	1.184	0.899
C3	-0.019	-1.184	0.899
C4	0.000	2.389	-0.036
C5	0.000	-2.389	-0.036
C6	-1.268	2.472	-0.891
C7	1.268	-2.472	-0.891
H8	-0.856	1.209	1.573
H9	0.921	1.205	1.535
H10	0.856	-1.209	1.573
H11	-0.921	-1.205	1.535
H12	0.885	2.340	-0.682
H13	0.105	3.295	0.576
H14	-0.885	-2.340	-0.682
H15	-0.105	-3.295	0.576
H16	-1.237	3.337	-1.562
H17	-1.382	1.570	-1.499
H18	-2.162	2.567	-0.262
H19	1.237	-3.337	-1.562
H20	1.382	-1.570	-1.499
H21	2.162	-2.567	-0.262

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		1.4165	1.4165	2.3943	2.3943	2.9568	2.9568	2.0741	2.0734	2.0741	2.0734	2.6278	3.3281	2.6278	3.3281	3.9375	2.6460	3.3783	3.9375	2.6460	3.3783
C2	1.4165		2.3691	1.5247	3.6937	2.5526	4.2577	1.1052	1.1040	2.6240	2.6459	2.1412	2.1371	3.9671	4.4930	3.5025	2.8037	2.8315	5.2899	3.8976	4.4736
C3	1.4165	2.3691		3.6937	1.5247	4.2577	2.5526	2.6240	2.6459	1.1052	1.1040	3.9671	4.4930	2.1412	2.1371	5.2899	3.8976	4.4736	3.5025	2.8037	2.8315
C4	2.3943	1.5247	3.6937		4.7783	1.5316	5.0958	2.1709	2.1719	4.0337	4.0295	1.0976	1.0983	4.8544	5.7182	2.1816	2.1732	2.1813	6.0542	4.4412	5.4122
C5	2.3943	3.6937	1.5247	4.7783		5.0958	1.5316	4.0337	4.0295	2.1709	2.1719	4.8544	5.7182	1.0976	1.0983	6.0542	4.4412	5.4122	2.1816	2.1732	2.1813
C6	2.9568	2.5526	4.2577	1.5316	5.0958		5.5560	2.7990	3.5043	4.9125	4.4190	2.1676	2.1715	4.8311	6.0631	1.0958	1.0940	1.0974	6.3618	4.8709	6.1281
C7	2.9568	4.2577	2.5526	5.0958	1.5316	5.5560		4.9125	4.4190	2.7990	3.5043	4.8311	6.0631	2.1676	2.1715	6.3618	4.8709	6.1281	1.0958	1.0940	1.0974
H8	2.0741	1.1052	2.6240	2.1709	4.0337	2.7990	4.9125		1.7770	2.9631	2.4161	3.0655	2.5037	4.2055	4.6744	3.8082	3.1381	2.6302	5.9062	4.7086	5.1709
H9	2.0734	1.1040	2.6459	2.1719	4.0295	3.5043	4.4190	1.7770		2.4161	3.0339	2.4913	2.4399	4.5552	4.7148	4.3354	3.8267	3.8196	5.5072	4.1380	4.3593
H10	2.0741	2.6240	1.1052	4.0337	2.1709	4.9125	2.7990	2.9631	2.4161		1.7770	4.2055	4.6744	3.0655	2.5037	5.9062	4.7086	5.1709	3.8082	3.1381	2.6302
H11	2.0734	2.6459	1.1040	4.0295	2.1719	4.4190	3.5043	2.4161	3.0339	1.7770		4.5552	4.7148	2.4913	2.4399	5.5072	4.1380	4.3593	4.3354	3.8267	3.8196
H12	2.6278	2.1412	3.9671	1.0976	4.8544	2.1676	4.8311	3.0655	2.4913	4.2055	4.5552		1.7622	5.0034	5.8582	2.5050	2.5299	3.0850	5.7556	4.0247	5.0878
H13	3.3281	2.1371	4.4930	1.0983	5.7182	2.1715	6.0631	2.5037	2.4399	4.6744	4.7148	1.7622		5.8582	6.5939	2.5248	3.0815	2.5246	7.0600	5.4411	6.2691
H14	2.6278	3.9671	2.1412	4.8544	1.0976	4.8311	2.1676	4.2055	4.5552	3.0655	2.4913	5.0034	5.8582		1.7622	5.7556	4.0247	5.0878	2.5050	2.5299	3.0850
H15	3.3281	4.4930	2.1371	5.7182	1.0983	6.0631	2.1715	4.6744	4.7148	2.5037	2.4399	5.8582	6.5939	1.7622		7.0600	5.4411	6.2691	2.5248	3.0815	2.5246
H16	3.9375	3.5025	5.2899	2.1816	6.0542	1.0958	6.3618	3.8082	4.3354	5.9062	5.5072	2.5050	2.5248	5.7556	7.0600		1.7745	1.7716	7.1187	5.5627	6.9363
H17	2.6460	2.8037	3.8976	2.1732	4.4412	1.0940	4.8709	3.1381	3.8267	4.7086	4.1380	2.5299	3.0815	4.0247	5.4411	1.7745		1.7708	5.5627	4.1826	5.5863
H18	3.3783	2.8315	4.4736	2.1813	5.4122	1.0974	6.1281	2.6302	3.8196	5.1709	4.3593	3.0850	2.5246	5.0878	6.2691	1.7716	1.7708		6.9363	5.5863	6.7130
H19	3.9375	5.2899	3.5025	6.0542	2.1816	6.3618	1.0958	5.9062	5.5072	3.8082	4.3354	5.7556	7.0600	2.5050	2.5248	7.1187	5.5627	6.9363		1.7745	1.7716
H20	2.6460	3.8976	2.8037	4.4412	2.1732	4.8709	1.0940	4.7086	4.1380	3.1381	3.8267	4.0247	5.4411	2.5299	3.0815	5.5627	4.1826	5.5863	1.7745		1.7708
H21	3.3783	4.4736	2.8315	5.4122	2.1813	6.1281	1.0974	5.1709	4.3593	2.6302	3.8196	5.0878	6.2691	3.0850	2.5246	6.9363	5.5863	6.7130	1.7716	1.7708

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	109.102	O1	C2	H8	110.293
O1	C2	H9	110.392	O1	C3	C5	109.102
O1	C3	H10	110.293	O1	C3	H11	110.392
C2	O1	C3	114.190	C2	C4	C6	113.302
C2	C4	H12	108.337	C2	C4	H13	108.098
C3	C5	C7	113.302	C3	C5	H14	108.337
C3	C5	H15	108.098	C4	C2	H8	109.955
C4	C2	H9	110.120	C4	C6	H16	111.128
C4	C6	H17	110.693	C4	C6	H18	111.024
C5	C3	H10	109.955	C5	C3	H11	110.120
C5	C7	H19	111.128	C5	C7	H20	110.693
C5	C7	H21	111.024	C6	C4	H12	109.905
C6	C4	H13	110.140	C7	C5	H14	109.905
C7	C5	H15	110.140	H8	C2	H9	106.962
H10	C3	H11	106.962	H12	C4	H13	106.829
H14	C5	H15	106.829	H16	C6	H17	108.252
H16	C6	H18	107.749	H17	C6	H18	107.861
H19	C7	H20	108.252	H19	C7	H21	107.749
H20	C7	H21	107.861

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.473
2	C	-0.001
3	C	-0.001
4	C	-0.267
5	C	-0.267
6	C	-0.441
7	C	-0.441
8	H	0.112
9	H	0.116
10	H	0.112
11	H	0.116
12	H	0.145
13	H	0.131
14	H	0.145
15	H	0.131
16	H	0.140
17	H	0.165
18	H	0.136
19	H	0.140
20	H	0.165
21	H	0.136

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	0.942	0.942
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	346.215
(<r²>)^1/2	18.607

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

using model chemistry: G3B3

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

using model chemistry: G3B3

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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