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 QCISD/6-31+G**

	hartrees
Energy at 0K	-311.389198
Energy at 298.15K	-311.404736
HF Energy	-310.239513
Nuclear repulsion energy	314.380937

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 QCISD/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3176	3003	50.54
2	A₁	3108	2938	45.33
3	A₁	3090	2921	25.90
4	A₁	3035	2869	94.32
5	A₁	1581	1495	0.21
6	A₁	1554	1469	6.52
7	A₁	1541	1457	0.01
8	A₁	1495	1413	0.09
9	A₁	1464	1384	1.56
10	A₁	1375	1300	1.52
11	A₁	1203	1138	2.63
12	A₁	1098	1038	7.50
13	A₁	1026	970	18.97
14	A₁	947	895	5.24
15	A₁	444	419	1.05
16	A₁	323	305	0.48
17	A₁	107	101	0.16
18	A₂	3171	2998	0.00
19	A₂	3148	2976	0.00
20	A₂	3067	2899	0.00
21	A₂	1545	1460	0.00
22	A₂	1337	1264	0.00
23	A₂	1291	1221	0.00
24	A₂	1204	1138	0.00
25	A₂	916	866	0.00
26	A₂	778	735	0.00
27	A₂	234	222	0.00
28	A₂	125	118	0.00
29	A₂	60	57	0.00
30	B₁	3171	2998	140.01
31	B₁	3148	2976	2.14
32	B₁	3065	2898	95.85
33	B₁	1545	1460	13.00
34	B₁	1342	1269	0.64
35	B₁	1300	1229	1.87
36	B₁	1230	1163	7.37
37	B₁	928	878	2.39
38	B₁	781	738	0.70
39	B₁	239	226	0.42
40	B₁	147	139	7.13
41	B₁	54	51	0.26
42	B₂	3176	3003	25.27
43	B₂	3107	2938	0.90
44	B₂	3090	2921	46.24
45	B₂	3025	2859	11.18
46	B₂	1566	1481	8.01
47	B₂	1552	1468	1.41
48	B₂	1540	1456	1.68
49	B₂	1464	1384	0.01
50	B₂	1452	1373	44.52
51	B₂	1358	1283	22.72
52	B₂	1187	1123	204.82
53	B₂	1155	1092	7.34
54	B₂	1082	1023	1.35
55	B₂	922	871	0.47
56	B₂	522	493	4.99
57	B₂	257	243	0.87

Unscaled Zero Point Vibrational Energy (zpe) 43422.2 cm^-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 41051.3 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 QCISD/6-31+G**

A	B	C
0.45107	0.02649	0.02574

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

Geometric Data calculated at QCISD/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.401
C2	0.000	1.182	-0.390
C3	0.000	-1.182	-0.390
C4	0.000	2.387	0.535
C5	0.000	-2.387	0.535
C6	0.000	3.705	-0.241
C7	0.000	-3.705	-0.241
H8	0.888	1.197	-1.039
H9	-0.888	1.197	-1.039
H10	-0.888	-1.197	-1.039
H11	0.888	-1.197	-1.039
H12	0.879	2.327	1.182
H13	-0.879	2.327	1.182
H14	-0.879	-2.327	1.182
H15	0.879	-2.327	1.182
H16	0.000	4.558	0.439
H17	-0.883	3.786	-0.879
H18	0.883	3.786	-0.879
H19	0.000	-4.558	0.439
H20	0.883	-3.786	-0.879
H21	-0.883	-3.786	-0.879

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		1.4224	1.4224	2.3906	2.3906	3.7602	3.7602	2.0722	2.0722	2.0722	2.0722	2.6074	2.6074	2.6074	2.6074	4.5583	4.0931	4.0931	4.5583	4.0931	4.0931
C2	1.4224		2.3642	1.5189	3.6868	2.5272	4.8892	1.0996	1.0996	2.6206	2.6206	2.1342	2.1342	3.9446	3.9446	3.4763	2.7928	2.7928	5.7998	5.0696	5.0696
C3	1.4224	2.3642		3.6868	1.5189	4.8892	2.5272	2.6206	2.6206	1.0996	1.0996	3.9446	3.9446	2.1342	2.1342	5.7998	5.0696	5.0696	3.4763	2.7928	2.7928
C4	2.3906	1.5189	3.6868		4.7737	1.5296	6.1410	2.1636	2.1636	4.0133	4.0133	1.0929	1.0929	4.8389	4.8389	2.1735	2.1767	2.1767	6.9457	6.3941	6.3941
C5	2.3906	3.6868	1.5189	4.7737		6.1410	1.5296	4.0133	4.0133	2.1636	2.1636	4.8389	4.8389	1.0929	1.0929	6.9457	6.3941	6.3941	2.1735	2.1767	2.1767
C6	3.7602	2.5272	4.8892	1.5296	6.1410		7.4097	2.7776	2.7776	5.0447	5.0447	2.1667	2.1667	6.2599	6.2599	1.0910	1.0927	1.0927	8.2910	7.5697	7.5697
C7	3.7602	4.8892	2.5272	6.1410	1.5296	7.4097		5.0447	5.0447	2.7776	2.7776	6.2599	6.2599	2.1667	2.1667	8.2910	7.5697	7.5697	1.0910	1.0927	1.0927
H8	2.0722	1.0996	2.6206	2.1636	4.0133	2.7776	5.0447		1.7751	2.9798	2.3934	2.4919	3.0546	4.5245	4.1654	3.7776	3.1410	2.5942	6.0074	4.9852	5.2904
H9	2.0722	1.0996	2.6206	2.1636	4.0133	2.7776	5.0447	1.7751		2.3934	2.9798	3.0546	2.4919	4.1654	4.5245	3.7776	2.5942	3.1410	6.0074	5.2904	4.9852
H10	2.0722	2.6206	1.0996	4.0133	2.1636	5.0447	2.7776	2.9798	2.3934		1.7751	4.5245	4.1654	2.4919	3.0546	6.0074	4.9852	5.2904	3.7776	3.1410	2.5942
H11	2.0722	2.6206	1.0996	4.0133	2.1636	5.0447	2.7776	2.3934	2.9798	1.7751		4.1654	4.5245	3.0546	2.4919	6.0074	5.2904	4.9852	3.7776	2.5942	3.1410
H12	2.6074	2.1342	3.9446	1.0929	4.8389	2.1667	6.2599	2.4919	3.0546	4.5245	4.1654		1.7580	4.9758	4.6549	2.5102	3.0791	2.5249	6.9812	6.4514	6.6878
H13	2.6074	2.1342	3.9446	1.0929	4.8389	2.1667	6.2599	3.0546	2.4919	4.1654	4.5245	1.7580		4.6549	4.9758	2.5102	2.5249	3.0791	6.9812	6.6878	6.4514
H14	2.6074	3.9446	2.1342	4.8389	1.0929	6.2599	2.1667	4.5245	4.1654	2.4919	3.0546	4.9758	4.6549		1.7580	6.9812	6.4514	6.6878	2.5102	3.0791	2.5249
H15	2.6074	3.9446	2.1342	4.8389	1.0929	6.2599	2.1667	4.1654	4.5245	3.0546	2.4919	4.6549	4.9758	1.7580		6.9812	6.6878	6.4514	2.5102	2.5249	3.0791
H16	4.5583	3.4763	5.7998	2.1735	6.9457	1.0910	8.2910	3.7776	3.7776	6.0074	6.0074	2.5102	2.5102	6.9812	6.9812		1.7645	1.7645	9.1164	8.4936	8.4936
H17	4.0931	2.7928	5.0696	2.1767	6.3941	1.0927	7.5697	3.1410	2.5942	4.9852	5.2904	3.0791	2.5249	6.4514	6.6878	1.7645		1.7668	8.4936	7.7753	7.5719
H18	4.0931	2.7928	5.0696	2.1767	6.3941	1.0927	7.5697	2.5942	3.1410	5.2904	4.9852	2.5249	3.0791	6.6878	6.4514	1.7645	1.7668		8.4936	7.5719	7.7753
H19	4.5583	5.7998	3.4763	6.9457	2.1735	8.2910	1.0910	6.0074	6.0074	3.7776	3.7776	6.9812	6.9812	2.5102	2.5102	9.1164	8.4936	8.4936		1.7645	1.7645
H20	4.0931	5.0696	2.7928	6.3941	2.1767	7.5697	1.0927	4.9852	5.2904	3.1410	2.5942	6.4514	6.6878	3.0791	2.5249	8.4936	7.7753	7.5719	1.7645		1.7668
H21	4.0931	5.0696	2.7928	6.3941	2.1767	7.5697	1.0927	5.2904	4.9852	2.5942	3.1410	6.6878	6.4514	2.5249	3.0791	8.4936	7.5719	7.7753	1.7645	1.7668

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	108.689	O1	C2	H8	109.835
O1	C2	H9	109.835	O1	C3	C5	108.689
O1	C3	H10	109.835	O1	C3	H11	109.835
C2	O1	C3	112.408	C2	C4	C6	111.988
C2	C4	H12	108.496	C2	C4	H13	108.496
C3	C5	C7	111.988	C3	C5	H14	108.496
C3	C5	H15	108.496	C4	C2	H8	110.417
C4	C2	H9	110.417	C4	C6	H16	110.959
C4	C6	H17	111.115	C4	C6	H18	111.115
C5	C3	H10	110.417	C5	C3	H11	110.417
C5	C7	H19	110.959	C5	C7	H20	111.115
C5	C7	H21	111.115	C6	C4	H12	110.312
C6	C4	H13	110.312	C7	C5	H14	110.312
C7	C5	H15	110.312	H8	C2	H9	107.640
H10	C3	H11	107.640	H12	C4	H13	107.085
H14	C5	H15	107.085	H16	C6	H17	107.806
H16	C6	H18	107.806	H17	C6	H18	107.888
H19	C7	H20	107.806	H19	C7	H21	107.806
H20	C7	H21	107.888

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at QCISD/6-31+G**

	hartrees
Energy at 0K	-311.390233
Energy at 298.15K	-311.406022
HF Energy	-310.239343
Nuclear repulsion energy	324.978050

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 QCISD/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3193	3019	10.45
2	A	3166	2993	61.92
3	A	3138	2967	11.16
4	A	3095	2926	1.71
5	A	3091	2922	18.10
6	A	3070	2903	3.31
7	A	3035	2869	101.18
8	A	1576	1490	0.79
9	A	1553	1468	5.05
10	A	1540	1456	4.97
11	A	1525	1442	0.41
12	A	1485	1404	2.28
13	A	1461	1381	1.02
14	A	1418	1341	0.50
15	A	1338	1265	1.83
16	A	1288	1217	0.05
17	A	1208	1143	7.21
18	A	1171	1107	7.61
19	A	1117	1056	7.61
20	A	975	921	9.73
21	A	940	888	5.86
22	A	926	876	0.75
23	A	768	726	0.81
24	A	487	460	0.01
25	A	336	317	0.32
26	A	273	258	0.36
27	A	164	155	0.07
28	A	112	106	0.06
29	A	41	38	0.00
30	B	3193	3018	50.93
31	B	3166	2993	40.81
32	B	3138	2967	34.43
33	B	3094	2925	50.07
34	B	3091	2922	105.05
35	B	3069	2901	75.26
36	B	3025	2860	11.06
37	B	1561	1476	3.28
38	B	1552	1467	8.87
39	B	1540	1456	7.91
40	B	1525	1442	3.31
41	B	1462	1382	9.91
42	B	1435	1357	32.47
43	B	1410	1333	32.63
44	B	1330	1258	1.60
45	B	1300	1229	5.98
46	B	1212	1146	11.70
47	B	1191	1126	147.54
48	B	1139	1077	13.12
49	B	1052	995	33.98
50	B	955	903	1.12
51	B	903	854	0.05
52	B	802	758	0.58
53	B	506	479	1.77
54	B	325	307	0.42
55	B	227	215	1.83
56	B	161	153	5.67
57	B	77	73	2.05

Unscaled Zero Point Vibrational Energy (zpe) 43466.2 cm^-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 41093.0 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 QCISD/6-31+G**

A	B	C
0.17774	0.03725	0.03529

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

Geometric Data calculated at QCISD/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.113
C2	0.008	1.184	0.903
C3	-0.008	-1.184	0.903
C4	0.000	2.386	-0.027
C5	0.000	-2.386	-0.027
C6	-1.254	2.457	-0.898
C7	1.254	-2.457	-0.898
H8	-0.877	1.198	1.557
H9	0.900	1.195	1.543
H10	0.877	-1.198	1.557
H11	-0.900	-1.195	1.543
H12	0.894	2.344	-0.655
H13	0.082	3.288	0.588
H14	-0.894	-2.344	-0.655
H15	-0.082	-3.288	0.588
H16	-1.233	3.340	-1.540
H17	-1.333	1.573	-1.531
H18	-2.153	2.513	-0.279
H19	1.233	-3.340	-1.540
H20	1.333	-1.573	-1.531
H21	2.153	-2.513	-0.279

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		1.4231	1.4231	2.3904	2.3904	2.9377	2.9377	2.0711	2.0699	2.0711	2.0699	2.6233	3.3237	2.6233	3.3237	3.9250	2.6368	3.3320	3.9250	2.6368	3.3320
C2	1.4231		2.3675	1.5197	3.6890	2.5407	4.2484	1.1001	1.0986	2.6185	2.6257	2.1348	2.1293	3.9601	4.4841	3.4863	2.8056	2.7983	5.2848	3.9086	4.4341
C3	1.4231	2.3675		3.6890	1.5197	4.2484	2.5407	2.6185	2.6257	1.1001	1.0986	3.9601	4.4841	2.1348	2.1293	5.2848	3.9086	4.4341	3.4863	2.8056	2.7983
C4	2.3904	1.5197	3.6890		4.7726	1.5287	5.0781	2.1650	2.1662	4.0155	4.0127	1.0936	1.0949	4.8547	5.7086	2.1726	2.1684	2.1715	6.0496	4.4401	5.3572
C5	2.3904	3.6890	1.5197	4.7726		5.0781	1.5287	4.0155	4.0127	2.1650	2.1662	4.8547	5.7086	1.0936	1.0949	6.0496	4.4401	5.3572	2.1726	2.1684	2.1715
C6	2.9377	2.5407	4.2484	1.5287	5.0781		5.5165	2.7845	3.4915	4.8913	4.4070	2.1647	2.1649	4.8201	6.0490	1.0918	1.0899	1.0933	6.3400	4.8302	6.0569
C7	2.9377	4.2484	2.5407	5.0781	1.5287	5.5165		4.8913	4.4070	2.7845	3.4915	4.8201	6.0490	2.1647	2.1649	6.3400	4.8302	6.0569	1.0918	1.0899	1.0933
H8	2.0711	1.1001	2.6185	2.1650	4.0155	2.7845	4.8913		1.7768	2.9692	2.3937	3.0560	2.4952	4.1759	4.6583	3.7820	3.1436	2.5936	5.8850	4.7005	5.1302
H9	2.0699	1.0986	2.6257	2.1662	4.0127	3.4915	4.4070	1.7768		2.3937	2.9928	2.4799	2.4417	4.5360	4.6883	4.3191	3.8183	3.7917	5.4938	4.1591	4.3171
H10	2.0711	2.6185	1.1001	4.0155	2.1650	4.8913	2.7845	2.9692	2.3937		1.7768	4.1759	4.6583	3.0560	2.4952	5.8850	4.7005	5.1302	3.7820	3.1436	2.5936
H11	2.0699	2.6257	1.0986	4.0127	2.1662	4.4070	3.4915	2.3937	2.9928	1.7768		4.5360	4.6883	2.4799	2.4417	5.4938	4.1591	4.3171	4.3191	3.8183	3.7917
H12	2.6233	2.1348	3.9601	1.0936	4.8547	2.1647	4.8201	3.0560	2.4799	4.1759	4.5360		1.7601	5.0170	5.8499	2.5101	2.5144	3.0749	5.7618	4.0372	5.0310
H13	3.3237	2.1293	4.4841	1.0949	5.7086	2.1649	6.0490	2.4952	2.4417	4.6583	4.6883	1.7601		5.8499	6.5790	2.5026	3.0721	2.5199	7.0560	5.4487	6.2205
H14	2.6233	3.9601	2.1348	4.8547	1.0936	4.8201	2.1647	4.1759	4.5360	3.0560	2.4799	5.0170	5.8499		1.7601	5.7618	4.0372	5.0310	2.5101	2.5144	3.0749
H15	3.3237	4.4841	2.1293	5.7086	1.0949	6.0490	2.1649	4.6583	4.6883	2.4952	2.4417	5.8499	6.5790	1.7601		7.0560	5.4487	6.2205	2.5026	3.0721	2.5199
H16	3.9250	3.4863	5.2848	2.1726	6.0496	1.0918	6.3400	3.7820	4.3191	5.8850	5.4938	2.5101	2.5026	5.7618	7.0560		1.7697	1.7666	7.1200	5.5424	6.8780
H17	2.6368	2.8056	3.9086	2.1684	4.4401	1.0899	4.8302	3.1436	3.8183	4.7005	4.1591	2.5144	3.0721	4.0372	5.4487	1.7697		1.7673	5.5424	4.1237	5.5148
H18	3.3320	2.7983	4.4341	2.1715	5.3572	1.0933	6.0569	2.5936	3.7917	5.1302	4.3171	3.0749	2.5199	5.0310	6.2205	1.7666	1.7673		6.8780	5.5148	6.6179
H19	3.9250	5.2848	3.4863	6.0496	2.1726	6.3400	1.0918	5.8850	5.4938	3.7820	4.3191	5.7618	7.0560	2.5101	2.5026	7.1200	5.5424	6.8780		1.7697	1.7666
H20	2.6368	3.9086	2.8056	4.4401	2.1684	4.8302	1.0899	4.7005	4.1591	3.1436	3.8183	4.0372	5.4487	2.5144	3.0721	5.5424	4.1237	5.5148	1.7697		1.7673
H21	3.3320	4.4341	2.7983	5.3572	2.1715	6.0569	1.0933	5.1302	4.3171	2.5936	3.7917	5.0310	6.2205	3.0749	2.5199	6.8780	5.5148	6.6179	1.7666	1.7673

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	108.594	O1	C2	H8	109.673
O1	C2	H9	109.675	O1	C3	C5	108.594
O1	C3	H10	109.673	O1	C3	H11	109.675
C2	O1	C3	112.578	C2	C4	C6	112.906
C2	C4	H12	108.442	C2	C4	H13	107.949
C3	C5	C7	112.906	C3	C5	H14	108.442
C3	C5	H15	107.949	C4	C2	H8	110.433
C4	C2	H9	110.624	C4	C6	H16	110.911
C4	C6	H17	110.689	C4	C6	H18	110.728
C5	C3	H10	110.433	C5	C3	H11	110.624
C5	C7	H19	110.911	C5	C7	H20	110.689
C5	C7	H21	110.728	C6	C4	H12	110.168
C6	C4	H13	110.108	C7	C5	H14	110.168
C7	C5	H15	110.108	H8	C2	H9	107.834
H10	C3	H11	107.834	H12	C4	H13	107.068
H14	C5	H15	107.068	H16	C6	H17	108.417
H16	C6	H18	107.899	H17	C6	H18	108.089
H19	C7	H20	108.417	H19	C7	H21	107.899
H20	C7	H21	108.089

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/6-31+G**

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: QCISD/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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