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 MP2/6-311G*

	hartrees
Energy at 0K	-311.301365
Energy at 298.15K	-311.316980
HF Energy	-310.274186
Nuclear repulsion energy	315.159152

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 MP2/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3169	3011	40.03
2	A₁	3096	2942	44.69
3	A₁	3076	2923	15.33
4	A₁	3010	2860	87.63
5	A₁	1572	1494	3.13
6	A₁	1546	1470	10.54
7	A₁	1533	1457	0.10
8	A₁	1484	1411	0.21
9	A₁	1451	1378	4.38
10	A₁	1362	1294	1.42
11	A₁	1201	1141	1.75
12	A₁	1097	1042	6.89
13	A₁	1032	981	18.67
14	A₁	944	897	8.81
15	A₁	446	424	0.65
16	A₁	325	309	0.27
17	A₁	107	101	0.12
18	A₂	3166	3009	0.00
19	A₂	3143	2987	0.00
20	A₂	3051	2899	0.00
21	A₂	1543	1467	0.00
22	A₂	1344	1277	0.00
23	A₂	1296	1232	0.00
24	A₂	1206	1146	0.00
25	A₂	914	869	0.00
26	A₂	777	738	0.00
27	A₂	239	227	0.00
28	A₂	136	129	0.00
29	A₂	68	65	0.00
30	B₁	3166	3009	111.18
31	B₁	3143	2987	2.73
32	B₁	3047	2896	105.08
33	B₁	1543	1467	19.81
34	B₁	1349	1282	1.02
35	B₁	1304	1239	2.94
36	B₁	1229	1168	5.41
37	B₁	929	883	4.00
38	B₁	781	742	3.29
39	B₁	245	233	0.35
40	B₁	160	152	5.58
41	B₁	57	55	0.20
42	B₂	3169	3011	18.54
43	B₂	3096	2942	2.06
44	B₂	3076	2923	37.85
45	B₂	3002	2853	11.56
46	B₂	1557	1479	10.66
47	B₂	1544	1467	1.02
48	B₂	1531	1455	2.41
49	B₂	1450	1378	7.32
50	B₂	1438	1367	41.83
51	B₂	1347	1280	5.30
52	B₂	1186	1127	212.77
53	B₂	1150	1093	8.29
54	B₂	1084	1030	0.47
55	B₂	919	874	2.26
56	B₂	524	498	6.07
57	B₂	257	244	0.96

Unscaled Zero Point Vibrational Energy (zpe) 43307.2 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 41154.8 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 MP2/6-311G*

A	B	C
0.45085	0.02669	0.02593

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

Geometric Data calculated at MP2/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.403
C2	0.000	1.168	-0.390
C3	0.000	-1.168	-0.390
C4	0.000	2.369	0.534
C5	0.000	-2.369	0.534
C6	0.000	3.685	-0.239
C7	0.000	-3.685	-0.239
H8	0.889	1.186	-1.042
H9	-0.889	1.186	-1.042
H10	-0.889	-1.186	-1.042
H11	0.889	-1.186	-1.042
H12	0.880	2.304	1.181
H13	-0.880	2.304	1.181
H14	-0.880	-2.304	1.181
H15	0.880	-2.304	1.181
H16	0.000	4.539	0.442
H17	-0.884	3.769	-0.878
H18	0.884	3.769	-0.878
H19	0.000	-4.539	0.442
H20	0.884	-3.769	-0.878
H21	-0.884	-3.769	-0.878

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		1.4118	1.4118	2.3723	2.3723	3.7405	3.7405	2.0701	2.0701	2.0701	2.0701	2.5856	2.5856	2.5856	2.5856	4.5387	4.0781	4.0781	4.5387	4.0781	4.0781
C2	1.4118		2.3354	1.5152	3.6550	2.5217	4.8549	1.1025	1.1025	2.5987	2.5987	2.1291	2.1291	3.9105	3.9105	3.4721	2.7906	2.7906	5.7666	5.0392	5.0392
C3	1.4118	2.3354		3.6550	1.5152	4.8549	2.5217	2.5987	2.5987	1.1025	1.1025	3.9105	3.9105	2.1291	2.1291	5.7666	5.0392	5.0392	3.4721	2.7906	2.7906
C4	2.3723	1.5152	3.6550		4.7374	1.5263	6.1027	2.1616	2.1616	3.9882	3.9882	1.0943	1.0943	4.7982	4.7982	2.1718	2.1761	2.1761	6.9079	6.3599	6.3599
C5	2.3723	3.6550	1.5152	4.7374		6.1027	1.5263	3.9882	3.9882	2.1616	2.1616	4.7982	4.7982	1.0943	1.0943	6.9079	6.3599	6.3599	2.1718	2.1761	2.1761
C6	3.7405	2.5217	4.8549	1.5263	6.1027		7.3697	2.7714	2.7714	5.0156	5.0156	2.1679	2.1679	6.2171	6.2171	1.0922	1.0937	1.0937	8.2516	7.5335	7.5335
C7	3.7405	4.8549	2.5217	6.1027	1.5263	7.3697		5.0156	5.0156	2.7714	2.7714	6.2171	6.2171	2.1679	2.1679	8.2516	7.5335	7.5335	1.0922	1.0937	1.0937
H8	2.0701	1.1025	2.5987	2.1616	3.9882	2.7714	5.0156		1.7780	2.9638	2.3713	2.4884	3.0530	4.4995	4.1372	3.7729	3.1377	2.5889	5.9799	4.9577	5.2651
H9	2.0701	1.1025	2.5987	2.1616	3.9882	2.7714	5.0156	1.7780		2.3713	2.9638	3.0530	2.4884	4.1372	4.4995	3.7729	2.5889	3.1377	5.9799	5.2651	4.9577
H10	2.0701	2.5987	1.1025	3.9882	2.1616	5.0156	2.7714	2.9638	2.3713		1.7780	4.4995	4.1372	2.4884	3.0530	5.9799	4.9577	5.2651	3.7729	3.1377	2.5889
H11	2.0701	2.5987	1.1025	3.9882	2.1616	5.0156	2.7714	2.3713	2.9638	1.7780		4.1372	4.4995	3.0530	2.4884	5.9799	5.2651	4.9577	3.7729	2.5889	3.1377
H12	2.5856	2.1291	3.9105	1.0943	4.7982	2.1679	6.2171	2.4884	3.0530	4.4995	4.1372		1.7595	4.9316	4.6070	2.5131	3.0820	2.5276	6.9379	6.4124	6.6505
H13	2.5856	2.1291	3.9105	1.0943	4.7982	2.1679	6.2171	3.0530	2.4884	4.1372	4.4995	1.7595		4.6070	4.9316	2.5131	2.5276	3.0820	6.9379	6.6505	6.4124
H14	2.5856	3.9105	2.1291	4.7982	1.0943	6.2171	2.1679	4.4995	4.1372	2.4884	3.0530	4.9316	4.6070		1.7595	6.9379	6.4124	6.6505	2.5131	3.0820	2.5276
H15	2.5856	3.9105	2.1291	4.7982	1.0943	6.2171	2.1679	4.1372	4.4995	3.0530	2.4884	4.6070	4.9316	1.7595		6.9379	6.6505	6.4124	2.5131	2.5276	3.0820
H16	4.5387	3.4721	5.7666	2.1718	6.9079	1.0922	8.2516	3.7729	3.7729	5.9799	5.9799	2.5131	2.5131	6.9379	6.9379		1.7650	1.7650	9.0771	8.4584	8.4584
H17	4.0781	2.7906	5.0392	2.1761	6.3599	1.0937	7.5335	3.1377	2.5889	4.9577	5.2651	3.0820	2.5276	6.4124	6.6505	1.7650		1.7676	8.4584	7.7431	7.5386
H18	4.0781	2.7906	5.0392	2.1761	6.3599	1.0937	7.5335	2.5889	3.1377	5.2651	4.9577	2.5276	3.0820	6.6505	6.4124	1.7650	1.7676		8.4584	7.5386	7.7431
H19	4.5387	5.7666	3.4721	6.9079	2.1718	8.2516	1.0922	5.9799	5.9799	3.7729	3.7729	6.9379	6.9379	2.5131	2.5131	9.0771	8.4584	8.4584		1.7650	1.7650
H20	4.0781	5.0392	2.7906	6.3599	2.1761	7.5335	1.0937	4.9577	5.2651	3.1377	2.5889	6.4124	6.6505	3.0820	2.5276	8.4584	7.7431	7.5386	1.7650		1.7676
H21	4.0781	5.0392	2.7906	6.3599	2.1761	7.5335	1.0937	5.2651	4.9577	2.5889	3.1377	6.6505	6.4124	2.5276	3.0820	8.4584	7.5386	7.7431	1.7650	1.7676

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	108.234	O1	C2	H8	110.229
O1	C2	H9	110.229	O1	C3	C5	108.234
O1	C3	H10	110.229	O1	C3	H11	110.229
C2	O1	C3	111.601	C2	C4	C6	112.011
C2	C4	H12	108.274	C2	C4	H13	108.274
C3	C5	C7	112.011	C3	C5	H14	108.274
C3	C5	H15	108.274	C4	C2	H8	110.338
C4	C2	H9	110.338	C4	C6	H16	110.986
C4	C6	H17	111.241	C4	C6	H18	111.241
C5	C3	H10	110.338	C5	C3	H11	110.338
C5	C7	H19	110.986	C5	C7	H20	111.241
C5	C7	H21	111.241	C6	C4	H12	110.549
C6	C4	H13	110.549	C7	C5	H14	110.549
C7	C5	H15	110.549	H8	C2	H9	107.480
H10	C3	H11	107.480	H12	C4	H13	107.012
H14	C5	H15	107.012	H16	C6	H17	107.693
H16	C6	H18	107.693	H17	C6	H18	107.820
H19	C7	H20	107.693	H19	C7	H21	107.693
H20	C7	H21	107.820

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-311.303594
Energy at 298.15K	-311.319475
HF Energy	-310.274529
Nuclear repulsion energy	326.299008

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 MP2/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3190	3031	6.59
2	A	3162	3005	49.71
3	A	3135	2979	9.51
4	A	3085	2931	4.23
5	A	3079	2926	7.21
6	A	3055	2903	2.21
7	A	3012	2862	98.00
8	A	1570	1492	4.61
9	A	1549	1472	6.67
10	A	1535	1459	6.72
11	A	1519	1444	0.50
12	A	1478	1405	2.61
13	A	1446	1374	2.70
14	A	1403	1334	0.04
15	A	1340	1273	2.82
16	A	1298	1233	0.02
17	A	1208	1148	5.00
18	A	1168	1110	10.44
19	A	1115	1060	8.43
20	A	974	925	7.84
21	A	940	893	7.64
22	A	928	882	0.09
23	A	767	728	0.27
24	A	492	467	0.11
25	A	344	327	0.38
26	A	279	265	0.42
27	A	167	159	0.06
28	A	119	113	0.02
29	A	47	45	0.00
30	B	3190	3031	40.20
31	B	3162	3005	30.74
32	B	3135	2979	26.30
33	B	3084	2931	74.90
34	B	3079	2926	48.15
35	B	3052	2900	88.56
36	B	3004	2854	10.57
37	B	1552	1475	4.59
38	B	1548	1471	11.31
39	B	1534	1458	13.67
40	B	1519	1444	6.60
41	B	1448	1376	18.32
42	B	1424	1353	32.49
43	B	1399	1329	10.35
44	B	1331	1265	2.91
45	B	1308	1243	6.25
46	B	1211	1151	11.82
47	B	1188	1129	148.89
48	B	1137	1080	15.97
49	B	1047	995	39.00
50	B	954	907	1.26
51	B	907	862	0.46
52	B	798	759	2.30
53	B	513	487	1.61
54	B	329	312	0.51
55	B	236	224	2.93
56	B	173	165	4.55
57	B	81	77	1.34

Unscaled Zero Point Vibrational Energy (zpe) 43371.4 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 41215.9 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 MP2/6-311G*

A	B	C
0.17799	0.03780	0.03591

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

Geometric Data calculated at MP2/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.116
C2	0.021	1.170	0.900
C3	-0.021	-1.170	0.900
C4	0.000	2.367	-0.031
C5	0.000	-2.367	-0.031
C6	-1.259	2.414	-0.893
C7	1.259	-2.414	-0.893
H8	-0.856	1.197	1.569
H9	0.923	1.194	1.534
H10	0.856	-1.197	1.569
H11	-0.923	-1.194	1.534
H12	0.890	2.323	-0.668
H13	0.081	3.275	0.578
H14	-0.890	-2.323	-0.668
H15	-0.081	-3.275	0.578
H16	-1.251	3.284	-1.555
H17	-1.336	1.515	-1.507
H18	-2.156	2.475	-0.268
H19	1.251	-3.284	-1.555
H20	1.336	-1.515	-1.507
H21	2.156	-2.475	-0.268

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		1.4087	1.4087	2.3719	2.3719	2.9038	2.9038	2.0681	2.0708	2.0681	2.0708	2.6085	3.3085	2.6085	3.3085	3.8911	2.5913	3.3048	3.8911	2.5913	3.3048
C2	1.4087		2.3406	1.5170	3.6581	2.5305	4.1945	1.1035	1.1024	2.5977	2.6232	2.1312	2.1304	3.9361	4.4581	3.4806	2.7849	2.7942	5.2323	3.8383	4.3827
C3	1.4087	2.3406		3.6581	1.5170	4.1945	2.5305	2.5977	2.6232	1.1035	1.1024	3.9361	4.4581	2.1312	2.1304	5.2323	3.8383	4.3827	3.4806	2.7849	2.7942
C4	2.3719	1.5170	3.6581		4.7347	1.5268	5.0190	2.1592	2.1634	3.9999	3.9979	1.0950	1.0961	4.8166	5.6758	2.1742	2.1654	2.1712	5.9852	4.3632	5.3061
C5	2.3719	3.6581	1.5170	4.7347		5.0190	1.5268	3.9999	3.9979	2.1592	2.1634	4.8166	5.6758	1.0950	1.0961	5.9852	4.3632	5.3061	2.1742	2.1654	2.1712
C6	2.9038	2.5305	4.1945	1.5268	5.0190		5.4456	2.7758	3.4848	4.8556	4.3612	2.1633	2.1685	4.7571	5.9931	1.0931	1.0910	1.0942	6.2615	4.7491	5.9966
C7	2.9038	4.1945	2.5305	5.0190	1.5268	5.4456		4.8556	4.3612	2.7758	3.4848	4.7571	5.9931	2.1633	2.1685	6.2615	4.7491	5.9966	1.0931	1.0910	1.0942
H8	2.0681	1.1035	2.5977	2.1592	3.9999	2.7758	4.8556		1.7790	2.9433	2.3921	3.0526	2.4858	4.1711	4.6459	3.7775	3.1292	2.5880	5.8548	4.6501	5.0923
H9	2.0708	1.1024	2.6232	2.1634	3.9979	3.4848	4.3612	1.7790		2.3921	3.0176	2.4749	2.4405	4.5281	4.6791	4.3173	3.8020	3.7906	5.4497	4.0935	4.2696
H10	2.0681	2.5977	1.1035	3.9999	2.1592	4.8556	2.7758	2.9433	2.3921		1.7790	4.1711	4.6459	3.0526	2.4858	5.8548	4.6501	5.0923	3.7775	3.1292	2.5880
H11	2.0708	2.6232	1.1024	3.9979	2.1634	4.3612	3.4848	2.3921	3.0176	1.7790		4.5281	4.6791	2.4749	2.4405	5.4497	4.0935	4.2696	4.3173	3.8020	3.7906
H12	2.6085	2.1312	3.9361	1.0950	4.8166	2.1633	4.7571	3.0526	2.4749	4.1711	4.5281		1.7636	4.9760	5.8170	2.5090	2.5128	3.0755	5.6885	3.9545	4.9789
H13	3.3085	2.1304	4.4581	1.0961	5.6758	2.1685	5.9931	2.4858	2.4405	4.6459	4.6791	1.7636		5.8170	6.5523	2.5147	3.0744	2.5217	6.9955	5.3728	6.1714
H14	2.6085	3.9361	2.1312	4.8166	1.0950	4.7571	2.1633	4.1711	4.5281	3.0526	2.4749	4.9760	5.8170		1.7636	5.6885	3.9545	4.9789	2.5090	2.5128	3.0755
H15	3.3085	4.4581	2.1304	5.6758	1.0961	5.9931	2.1685	4.6459	4.6791	2.4858	2.4405	5.8170	6.5523	1.7636		6.9955	5.3728	6.1714	2.5147	3.0744	2.5217
H16	3.8911	3.4806	5.2323	2.1742	5.9852	1.0931	6.2615	3.7775	4.3173	5.8548	5.4497	2.5090	2.5147	5.6885	6.9955		1.7713	1.7686	7.0282	5.4524	6.8140
H17	2.5913	2.7849	3.8383	2.1654	4.3632	1.0910	4.7491	3.1292	3.8020	4.6501	4.0935	2.5128	3.0744	3.9545	5.3728	1.7713		1.7684	5.4524	4.0407	5.4455
H18	3.3048	2.7942	4.3827	2.1712	5.3061	1.0942	5.9966	2.5880	3.7906	5.0923	4.2696	3.0755	2.5217	4.9789	6.1714	1.7686	1.7684		6.8140	5.4455	6.5648
H19	3.8911	5.2323	3.4806	5.9852	2.1742	6.2615	1.0931	5.8548	5.4497	3.7775	4.3173	5.6885	6.9955	2.5090	2.5147	7.0282	5.4524	6.8140		1.7713	1.7686
H20	2.5913	3.8383	2.7849	4.3632	2.1654	4.7491	1.0910	4.6501	4.0935	3.1292	3.8020	3.9545	5.3728	2.5128	3.0744	5.4524	4.0407	5.4455	1.7713		1.7684
H21	3.3048	4.3827	2.7942	5.3061	2.1712	5.9966	1.0942	5.0923	4.2696	2.5880	3.7906	4.9789	6.1714	3.0755	2.5217	6.8140	5.4455	6.5648	1.7686	1.7684

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	108.276	O1	C2	H8	110.225
O1	C2	H9	110.513	O1	C3	C5	108.276
O1	C3	H10	110.225	O1	C3	H11	110.513
C2	O1	C3	112.353	C2	C4	C6	112.479
C2	C4	H12	108.270	C2	C4	H13	108.153
C3	C5	C7	112.479	C3	C5	H14	108.270
C3	C5	H15	108.153	C4	C2	H8	109.967
C4	C2	H9	110.361	C4	C6	H16	111.088
C4	C6	H17	110.513	C4	C6	H18	110.784
C5	C3	H10	109.967	C5	C3	H11	110.361
C5	C7	H19	111.088	C5	C7	H20	110.513
C5	C7	H21	110.784	C6	C4	H12	110.109
C6	C4	H13	110.459	C7	C5	H14	110.109
C7	C5	H15	110.459	H8	C2	H9	107.504
H10	C3	H11	107.504	H12	C4	H13	107.195
H14	C5	H15	107.195	H16	C6	H17	108.389
H16	C6	H18	107.909	H17	C6	H18	108.048
H19	C7	H20	108.389	H19	C7	H21	107.909
H20	C7	H21	108.048

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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