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 TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-312.336401
Energy at 298.15K	-312.351785
HF Energy	-312.336401
Nuclear repulsion energy	314.180565

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3107	2999	51.14
2	A₁	3040	2934	53.22
3	A₁	3028	2922	17.12
4	A₁	2944	2841	94.47
5	A₁	1544	1490	0.37
6	A₁	1520	1467	3.28
7	A₁	1504	1451	0.03
8	A₁	1452	1401	2.10
9	A₁	1415	1366	1.33
10	A₁	1335	1288	1.82
11	A₁	1170	1129	2.25
12	A₁	1058	1021	5.76
13	A₁	1000	965	16.60
14	A₁	915	883	5.97
15	A₁	418	403	0.40
16	A₁	312	301	0.23
17	A₁	98	95	0.14
18	A₂	3101	2992	0.00
19	A₂	3074	2966	0.00
20	A₂	2964	2861	0.00
21	A₂	1512	1459	0.00
22	A₂	1314	1268	0.00
23	A₂	1264	1219	0.00
24	A₂	1177	1136	0.00
25	A₂	887	856	0.00
26	A₂	755	728	0.00
27	A₂	228	220	0.00
28	A₂	135	130	0.00
29	A₂	77	74	0.00
30	B₁	3101	2992	134.97
31	B₁	3074	2966	5.21
32	B₁	2961	2857	120.06
33	B₁	1512	1459	9.68
34	B₁	1316	1270	0.44
35	B₁	1271	1226	2.88
36	B₁	1202	1160	4.70
37	B₁	898	867	2.46
38	B₁	756	729	2.89
39	B₁	229	221	0.19
40	B₁	152	147	4.41
41	B₁	54	52	0.22
42	B₂	3107	2998	24.73
43	B₂	3040	2933	3.15
44	B₂	3028	2922	45.35
45	B₂	2932	2829	13.74
46	B₂	1527	1473	7.53
47	B₂	1516	1463	0.17
48	B₂	1502	1449	1.53
49	B₂	1416	1366	2.45
50	B₂	1400	1351	32.02
51	B₂	1320	1274	24.79
52	B₂	1146	1106	251.23
53	B₂	1121	1082	0.03
54	B₂	1046	1010	0.17
55	B₂	892	861	1.11
56	B₂	502	484	4.69
57	B₂	237	229	0.63

Unscaled Zero Point Vibrational Energy (zpe) 42302.3 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 40821.7 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 TPSSh/6-31G(2df,p)

A	B	C
0.45092	0.02648	0.02573

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.386
C2	0.000	1.176	-0.399
C3	0.000	-1.176	-0.399
C4	0.000	2.379	0.536
C5	0.000	-2.379	0.536
C6	0.000	3.707	-0.226
C7	0.000	-3.707	-0.226
H8	0.888	1.199	-1.056
H9	-0.888	1.199	-1.056
H10	-0.888	-1.199	-1.056
H11	0.888	-1.199	-1.056
H12	0.879	2.314	1.187
H13	-0.879	2.314	1.187
H14	-0.879	-2.314	1.187
H15	0.879	-2.314	1.187
H16	0.000	4.554	0.466
H17	-0.885	3.799	-0.866
H18	0.885	3.799	-0.866
H19	0.000	-4.554	0.466
H20	0.885	-3.799	-0.866
H21	-0.885	-3.799	-0.866

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		1.4142	1.4142	2.3835	2.3835	3.7566	3.7566	2.0747	2.0747	2.0747	2.0747	2.6015	2.6015	2.6015	2.6015	4.5551	4.0965	4.0965	4.5551	4.0965	4.0965
C2	1.4142		2.3529	1.5230	3.6761	2.5360	4.8860	1.1047	1.1047	2.6194	2.6194	2.1405	2.1405	3.9331	3.9331	3.4868	2.8068	2.8068	5.7957	5.0749	5.0749
C3	1.4142	2.3529		3.6761	1.5230	4.8860	2.5360	2.6194	2.6194	1.1047	1.1047	3.9331	3.9331	2.1405	2.1405	5.7957	5.0749	5.0749	3.4868	2.8068	2.8068
C4	2.3835	1.5230	3.6761		4.7574	1.5308	6.1327	2.1715	2.1715	4.0151	4.0151	1.0962	1.0962	4.8182	4.8182	2.1768	2.1830	2.1830	6.9334	6.3962	6.3962
C5	2.3835	3.6761	1.5230	4.7574		6.1327	1.5308	4.0151	4.0151	2.1715	2.1715	4.8182	4.8182	1.0962	1.0962	6.9334	6.3962	6.3962	2.1768	2.1830	2.1830
C6	3.7566	2.5360	4.8860	1.5308	6.1327		7.4130	2.7869	2.7869	5.0536	5.0536	2.1703	2.1703	6.2458	6.2458	1.0942	1.0960	1.0960	8.2898	7.5844	7.5844
C7	3.7566	4.8860	2.5360	6.1327	1.5308	7.4130		5.0536	5.0536	2.7869	2.7869	6.2458	6.2458	2.1703	2.1703	8.2898	7.5844	7.5844	1.0942	1.0960	1.0960
H8	2.0747	1.1047	2.6194	2.1715	4.0151	2.7869	5.0536		1.7752	2.9831	2.3974	2.5051	3.0656	4.5267	4.1675	3.7901	3.1525	2.6071	6.0168	5.0012	5.3059
H9	2.0747	1.1047	2.6194	2.1715	4.0151	2.7869	5.0536	1.7752		2.3974	2.9831	3.0656	2.5051	4.1675	4.5267	3.7901	2.6071	3.1525	6.0168	5.3059	5.0012
H10	2.0747	2.6194	1.1047	4.0151	2.1715	5.0536	2.7869	2.9831	2.3974		1.7752	4.5267	4.1675	2.5051	3.0656	6.0168	5.0012	5.3059	3.7901	3.1525	2.6071
H11	2.0747	2.6194	1.1047	4.0151	2.1715	5.0536	2.7869	2.3974	2.9831	1.7752		4.1675	4.5267	3.0656	2.5051	6.0168	5.3059	5.0012	3.7901	2.6071	3.1525
H12	2.6015	2.1405	3.9331	1.0962	4.8182	2.1703	6.2458	2.5051	3.0656	4.5267	4.1675		1.7588	4.9501	4.6271	2.5129	3.0877	2.5342	6.9614	6.4480	6.6850
H13	2.6015	2.1405	3.9331	1.0962	4.8182	2.1703	6.2458	3.0656	2.5051	4.1675	4.5267	1.7588		4.6271	4.9501	2.5129	2.5342	3.0877	6.9614	6.6850	6.4480
H14	2.6015	3.9331	2.1405	4.8182	1.0962	6.2458	2.1703	4.5267	4.1675	2.5051	3.0656	4.9501	4.6271		1.7588	6.9614	6.4480	6.6850	2.5129	3.0877	2.5342
H15	2.6015	3.9331	2.1405	4.8182	1.0962	6.2458	2.1703	4.1675	4.5267	3.0656	2.5051	4.6271	4.9501	1.7588		6.9614	6.6850	6.4480	2.5129	2.5342	3.0877
H16	4.5551	3.4868	5.7957	2.1768	6.9334	1.0942	8.2898	3.7901	3.7901	6.0168	6.0168	2.5129	2.5129	6.9614	6.9614		1.7685	1.7685	9.1087	8.5049	8.5049
H17	4.0965	2.8068	5.0749	2.1830	6.3962	1.0960	7.5844	3.1525	2.6071	5.0012	5.3059	3.0877	2.5342	6.4480	6.6850	1.7685		1.7694	8.5049	7.8010	7.5977
H18	4.0965	2.8068	5.0749	2.1830	6.3962	1.0960	7.5844	2.6071	3.1525	5.3059	5.0012	2.5342	3.0877	6.6850	6.4480	1.7685	1.7694		8.5049	7.5977	7.8010
H19	4.5551	5.7957	3.4868	6.9334	2.1768	8.2898	1.0942	6.0168	6.0168	3.7901	3.7901	6.9614	6.9614	2.5129	2.5129	9.1087	8.5049	8.5049		1.7685	1.7685
H20	4.0965	5.0749	2.8068	6.3962	2.1830	7.5844	1.0960	5.0012	5.3059	3.1525	2.6071	6.4480	6.6850	3.0877	2.5342	8.5049	7.8010	7.5977	1.7685		1.7694
H21	4.0965	5.0749	2.8068	6.3962	2.1830	7.5844	1.0960	5.3059	5.0012	2.6071	3.1525	6.6850	6.4480	2.5342	3.0877	8.5049	7.5977	7.8010	1.7685	1.7694

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	108.424	O1	C2	H8	110.298
O1	C2	H9	110.298	O1	C3	C5	108.424
O1	C3	H10	110.298	O1	C3	H11	110.298
C2	O1	C3	112.588	C2	C4	C6	112.287
C2	C4	H12	108.525	C2	C4	H13	108.525
C3	C5	C7	112.287	C3	C5	H14	108.525
C3	C5	H15	108.525	C4	C2	H8	110.447
C4	C2	H9	110.447	C4	C6	H16	110.950
C4	C6	H17	111.335	C4	C6	H18	111.335
C5	C3	H10	110.447	C5	C3	H11	110.447
C5	C7	H19	110.950	C5	C7	H20	111.335
C5	C7	H21	111.335	C6	C4	H12	110.315
C6	C4	H13	110.315	C7	C5	H14	110.315
C7	C5	H15	110.315	H8	C2	H9	106.931
H10	C3	H11	106.931	H12	C4	H13	106.690
H14	C5	H15	106.690	H16	C6	H17	107.699
H16	C6	H18	107.699	H17	C6	H18	107.646
H19	C7	H20	107.699	H19	C7	H21	107.699
H20	C7	H21	107.646

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-312.337202
Energy at 298.15K	-312.352784
HF Energy	-312.337202
Nuclear repulsion energy	324.900002

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3124	3015	7.18
2	A	3101	2992	66.39
3	A	3070	2963	10.67
4	A	3033	2927	0.00
5	A	3032	2926	12.28
6	A	2974	2870	9.29
7	A	2947	2844	99.90
8	A	1538	1484	1.33
9	A	1522	1469	2.71
10	A	1507	1454	5.49
11	A	1487	1435	0.87
12	A	1447	1396	5.35
13	A	1409	1359	0.33
14	A	1375	1327	2.08
15	A	1313	1267	2.36
16	A	1261	1217	0.02
17	A	1180	1138	5.92
18	A	1141	1101	8.73
19	A	1074	1037	6.54
20	A	946	913	5.71
21	A	913	881	6.44
22	A	896	864	0.40
23	A	743	717	0.38
24	A	470	454	0.09
25	A	324	312	0.25
26	A	260	251	0.64
27	A	161	156	0.04
28	A	108	104	0.01
29	A	45	43	0.00
30	B	3124	3014	58.91
31	B	3101	2992	32.40
32	B	3070	2963	31.10
33	B	3033	2927	35.98
34	B	3032	2926	92.28
35	B	2970	2866	113.19
36	B	2936	2833	14.51
37	B	1521	1468	2.38
38	B	1516	1463	6.04
39	B	1505	1453	5.81
40	B	1487	1435	2.21
41	B	1413	1364	11.29
42	B	1388	1339	27.65
43	B	1369	1321	31.04
44	B	1303	1257	1.02
45	B	1270	1225	6.44
46	B	1183	1141	4.30
47	B	1150	1110	158.84
48	B	1101	1063	36.14
49	B	1018	983	35.03
50	B	925	893	0.70
51	B	876	846	0.17
52	B	776	749	2.33
53	B	484	467	1.12
54	B	312	301	0.58
55	B	213	206	2.22
56	B	163	157	3.37
57	B	72	69	1.14

Unscaled Zero Point Vibrational Energy (zpe) 42355.2 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 40872.8 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 TPSSh/6-31G(2df,p)

A	B	C
0.17723	0.03725	0.03544

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.131
C2	0.018	1.180	0.905
C3	-0.018	-1.180	0.905
C4	0.000	2.379	-0.037
C5	0.000	-2.379	-0.037
C6	-1.266	2.443	-0.898
C7	1.266	-2.443	-0.898
H8	-0.859	1.211	1.576
H9	0.918	1.209	1.544
H10	0.859	-1.211	1.576
H11	-0.918	-1.209	1.544
H12	0.887	2.327	-0.680
H13	0.095	3.289	0.567
H14	-0.887	-2.327	-0.680
H15	-0.095	-3.289	0.567
H16	-1.243	3.309	-1.568
H17	-1.363	1.540	-1.506
H18	-2.162	2.526	-0.273
H19	1.243	-3.309	-1.568
H20	1.363	-1.540	-1.506
H21	2.162	-2.526	-0.273

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		1.4108	1.4108	2.3846	2.3846	2.9382	2.9382	2.0716	2.0737	2.0716	2.0737	2.6189	3.3190	2.6189	3.3190	3.9220	2.6290	3.3499	3.9220	2.6290	3.3499
C2	1.4108		2.3597	1.5249	3.6810	2.5492	4.2348	1.1051	1.1040	2.6214	2.6440	2.1405	2.1374	3.9531	4.4827	3.4986	2.8023	2.8206	5.2690	3.8753	4.4405
C3	1.4108	2.3597		3.6810	1.5249	4.2348	2.5492	2.6214	2.6440	1.1051	1.1040	3.9531	4.4827	2.1405	2.1374	5.2690	3.8753	4.4405	3.4986	2.8023	2.8206
C4	2.3846	1.5249	3.6810		4.7573	1.5326	5.0591	2.1690	2.1708	4.0282	4.0266	1.0964	1.0968	4.8312	5.7004	2.1804	2.1727	2.1801	6.0197	4.4013	5.3657
C5	2.3846	3.6810	1.5249	4.7573		5.0591	1.5326	4.0282	4.0266	2.1690	2.1708	4.8312	5.7004	1.0964	1.0968	6.0197	4.4013	5.3657	2.1804	2.1727	2.1801
C6	2.9382	2.5492	4.2348	1.5326	5.0591		5.5036	2.7944	3.5016	4.8981	4.4073	2.1670	2.1719	4.7900	6.0311	1.0947	1.0932	1.0962	6.3112	4.8112	6.0698
C7	2.9382	4.2348	2.5492	5.0591	1.5326	5.5036		4.8981	4.4073	2.7944	3.5016	4.7900	6.0311	2.1670	2.1719	6.3112	4.8112	6.0698	1.0947	1.0932	1.0962
H8	2.0716	1.1051	2.6214	2.1690	4.0282	2.7944	4.8981		1.7770	2.9690	2.4207	3.0631	2.4992	4.1962	4.6743	3.7995	3.1410	2.6169	5.8935	4.6911	5.1490
H9	2.0737	1.1040	2.6440	2.1708	4.0266	3.5016	4.4073	1.7770		2.4207	3.0358	2.4897	2.4408	4.5503	4.7128	4.3321	3.8236	3.8112	5.4956	4.1303	4.3360
H10	2.0716	2.6214	1.1051	4.0282	2.1690	4.8981	2.7944	2.9690	2.4207		1.7770	4.1962	4.6743	3.0631	2.4992	5.8935	4.6911	5.1490	3.7995	3.1410	2.6169
H11	2.0737	2.6440	1.1040	4.0266	2.1708	4.4073	3.5016	2.4207	3.0358	1.7770		4.5503	4.7128	2.4897	2.4408	5.4956	4.1303	4.3360	4.3321	3.8236	3.8112
H12	2.6189	2.1405	3.9531	1.0964	4.8312	2.1670	4.7900	3.0631	2.4897	4.1962	4.5503		1.7628	4.9800	5.8357	2.5078	2.5227	3.0825	5.7163	3.9825	5.0346
H13	3.3190	2.1374	4.4827	1.0968	5.7004	2.1719	6.0311	2.4992	2.4408	4.6743	4.7128	1.7628		5.8357	6.5804	2.5202	3.0800	2.5266	7.0290	5.4058	6.2285
H14	2.6189	3.9531	2.1405	4.8312	1.0964	4.7900	2.1670	4.1962	4.5503	3.0631	2.4897	4.9800	5.8357		1.7628	5.7163	3.9825	5.0346	2.5078	2.5227	3.0825
H15	3.3190	4.4827	2.1374	5.7004	1.0968	6.0311	2.1719	4.6743	4.7128	2.4992	2.4408	5.8357	6.5804	1.7628		7.0290	5.4058	6.2285	2.5202	3.0800	2.5266
H16	3.9220	3.4986	5.2690	2.1804	6.0197	1.0947	6.3112	3.7995	4.3321	5.8935	5.4956	2.5078	2.5202	5.7163	7.0290		1.7742	1.7707	7.0694	5.5052	6.8794
H17	2.6290	2.8023	3.8753	2.1727	4.4013	1.0932	4.8112	3.1410	3.8236	4.6911	4.1303	2.5227	3.0800	3.9825	5.4058	1.7742		1.7704	5.5052	4.1131	5.5214
H18	3.3499	2.8206	4.4405	2.1801	5.3657	1.0962	6.0698	2.6169	3.8112	5.1490	4.3360	3.0825	2.5266	5.0346	6.2285	1.7707	1.7704		6.8794	5.5214	6.6508
H19	3.9220	5.2690	3.4986	6.0197	2.1804	6.3112	1.0947	5.8935	5.4956	3.7995	4.3321	5.7163	7.0290	2.5078	2.5202	7.0694	5.5052	6.8794		1.7742	1.7707
H20	2.6290	3.8753	2.8023	4.4013	2.1727	4.8112	1.0932	4.6911	4.1303	3.1410	3.8236	3.9825	5.4058	2.5227	3.0800	5.5052	4.1131	5.5214	1.7742		1.7704
H21	3.3499	4.4405	2.8206	5.3657	2.1801	6.0698	1.0962	5.1490	4.3360	2.6169	3.8112	5.0346	6.2285	3.0825	2.5266	6.8794	5.5214	6.6508	1.7707	1.7704

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	108.578	O1	C2	H8	110.264
O1	C2	H9	110.501	O1	C3	C5	108.578
O1	C3	H10	110.264	O1	C3	H11	110.501
C2	O1	C3	113.505	C2	C4	C6	112.968
C2	C4	H12	108.377	C2	C4	H13	108.115
C3	C5	C7	112.968	C3	C5	H14	108.377
C3	C5	H15	108.115	C4	C2	H8	110.093
C4	C2	H9	110.299	C4	C6	H16	111.076
C4	C6	H17	110.550	C4	C6	H18	110.965
C5	C3	H10	110.093	C5	C3	H11	110.299
C5	C7	H19	111.076	C5	C7	H20	110.550
C5	C7	H21	110.965	C6	C4	H12	109.914
C6	C4	H13	110.280	C7	C5	H14	109.914
C7	C5	H15	110.280	H8	C2	H9	107.106
H10	C3	H11	107.106	H12	C4	H13	106.983
H14	C5	H15	106.983	H16	C6	H17	108.368
H16	C6	H18	107.841	H17	C6	H18	107.922
H19	C7	H20	108.368	H19	C7	H21	107.841
H20	C7	H21	107.922

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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