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/TZVP

	hartrees
Energy at 0K	-311.429941
Energy at 298.15K	-311.445507
HF Energy	-310.319095
Nuclear repulsion energy	315.560567

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3175	3010	37.89
2	A₁	3103	2942	43.16
3	A₁	3081	2921	16.23
4	A₁	3016	2859	88.27
5	A₁	1562	1481	1.26
6	A₁	1532	1453	7.38
7	A₁	1519	1440	0.08
8	A₁	1480	1403	0.02
9	A₁	1438	1363	2.19
10	A₁	1360	1290	1.05
11	A₁	1199	1137	2.21
12	A₁	1091	1034	7.85
13	A₁	1024	970	18.38
14	A₁	942	893	6.09
15	A₁	443	420	0.81
16	A₁	323	306	0.50
17	A₁	107	101	0.11
18	A₂	3173	3007	0.00
19	A₂	3150	2986	0.00
20	A₂	3057	2898	0.00
21	A₂	1522	1443	0.00
22	A₂	1329	1260	0.00
23	A₂	1285	1218	0.00
24	A₂	1201	1138	0.00
25	A₂	915	867	0.00
26	A₂	786	745	0.00
27	A₂	233	220	0.00
28	A₂	129	123	0.00
29	A₂	61	58	0.00
30	B₁	3173	3007	106.70
31	B₁	3150	2986	0.67
32	B₁	3054	2895	93.39
33	B₁	1522	1443	13.94
34	B₁	1333	1264	1.15
35	B₁	1295	1228	2.83
36	B₁	1224	1160	5.21
37	B₁	929	880	2.40
38	B₁	790	749	1.24
39	B₁	239	227	0.53
40	B₁	147	139	5.66
41	B₁	56	54	0.16
42	B₂	3175	3010	20.30
43	B₂	3103	2941	1.43
44	B₂	3081	2921	36.56
45	B₂	3008	2852	12.40
46	B₂	1542	1462	10.51
47	B₂	1530	1451	0.87
48	B₂	1518	1439	0.63
49	B₂	1439	1364	42.04
50	B₂	1437	1362	0.00
51	B₂	1349	1278	11.83
52	B₂	1176	1114	212.21
53	B₂	1149	1089	9.79
54	B₂	1075	1019	0.89
55	B₂	917	870	0.83
56	B₂	522	495	5.25
57	B₂	255	242	0.76

Unscaled Zero Point Vibrational Energy (zpe) 43212.4 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 40961.1 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 MP2/TZVP

A	B	C
0.44918	0.02676	0.02599

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

Geometric Data calculated at MP2/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.426
C2	0.000	1.171	-0.370
C3	0.000	-1.171	-0.370
C4	0.000	2.384	0.534
C5	0.000	-2.384	0.534
C6	0.000	3.681	-0.266
C7	0.000	-3.681	-0.266
H8	0.887	1.184	-1.019
H9	-0.887	1.184	-1.019
H10	-0.887	-1.184	-1.019
H11	0.887	-1.184	-1.019
H12	0.880	2.337	1.178
H13	-0.880	2.337	1.178
H14	-0.880	-2.337	1.178
H15	0.880	-2.337	1.178
H16	0.000	4.549	0.394
H17	-0.883	3.748	-0.905
H18	0.883	3.748	-0.905
H19	0.000	-4.549	0.394
H20	0.883	-3.748	-0.905
H21	-0.883	-3.748	-0.905

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		1.4159	1.4159	2.3865	2.3865	3.7460	3.7460	2.0683	2.0683	2.0683	2.0683	2.6079	2.6079	2.6079	2.6079	4.5489	4.0738	4.0738	4.5489	4.0738	4.0738
C2	1.4159		2.3416	1.5132	3.6681	2.5128	4.8533	1.0993	1.0993	2.5988	2.5988	2.1287	2.1287	3.9340	3.9340	3.4632	2.7758	2.7758	5.7703	5.0255	5.0255
C3	1.4159	2.3416		3.6681	1.5132	4.8533	2.5128	2.5988	2.5988	1.0993	1.0993	3.9340	3.9340	2.1287	2.1287	5.7703	5.0255	5.0255	3.4632	2.7758	2.7758
C4	2.3865	1.5132	3.6681		4.7681	1.5246	6.1181	2.1540	2.1540	3.9914	3.9914	1.0913	1.0913	4.8453	4.8453	2.1693	2.1701	2.1701	6.9342	6.3598	6.3598
C5	2.3865	3.6681	1.5132	4.7681		6.1181	1.5246	3.9914	3.9914	2.1540	2.1540	4.8453	4.8453	1.0913	1.0913	6.9342	6.3598	6.3598	2.1693	2.1701	2.1701
C6	3.7460	2.5128	4.8533	1.5246	6.1181		7.3629	2.7551	2.7551	5.0027	5.0027	2.1606	2.1606	6.2516	6.2516	1.0898	1.0912	1.0912	8.2566	7.5085	7.5085
C7	3.7460	4.8533	2.5128	6.1181	1.5246	7.3629		5.0027	5.0027	2.7551	2.7551	6.2516	6.2516	2.1606	2.1606	8.2566	7.5085	7.5085	1.0898	1.0912	1.0912
H8	2.0683	1.0993	2.5988	2.1540	3.9914	2.7551	5.0027		1.7746	2.9592	2.3681	2.4813	3.0462	4.5109	4.1504	3.7555	3.1173	2.5662	5.9705	4.9330	5.2409
H9	2.0683	1.0993	2.5988	2.1540	3.9914	2.7551	5.0027	1.7746		2.3681	2.9592	3.0462	2.4813	4.1504	4.5109	3.7555	2.5662	3.1173	5.9705	5.2409	4.9330
H10	2.0683	2.5988	1.0993	3.9914	2.1540	5.0027	2.7551	2.9592	2.3681		1.7746	4.5109	4.1504	2.4813	3.0462	5.9705	4.9330	5.2409	3.7555	3.1173	2.5662
H11	2.0683	2.5988	1.0993	3.9914	2.1540	5.0027	2.7551	2.3681	2.9592	1.7746		4.1504	4.5109	3.0462	2.4813	5.9705	5.2409	4.9330	3.7555	2.5662	3.1173
H12	2.6079	2.1287	3.9340	1.0913	4.8453	2.1606	6.2516	2.4813	3.0462	4.5109	4.1504		1.7596	4.9944	4.6741	2.5063	3.0715	2.5156	6.9860	6.4314	6.6685
H13	2.6079	2.1287	3.9340	1.0913	4.8453	2.1606	6.2516	3.0462	2.4813	4.1504	4.5109	1.7596		4.6741	4.9944	2.5063	2.5156	3.0715	6.9860	6.6685	6.4314
H14	2.6079	3.9340	2.1287	4.8453	1.0913	6.2516	2.1606	4.5109	4.1504	2.4813	3.0462	4.9944	4.6741		1.7596	6.9860	6.4314	6.6685	2.5063	3.0715	2.5156
H15	2.6079	3.9340	2.1287	4.8453	1.0913	6.2516	2.1606	4.1504	4.5109	3.0462	2.4813	4.6741	4.9944	1.7596		6.9860	6.6685	6.4314	2.5063	2.5156	3.0715
H16	4.5489	3.4632	5.7703	2.1693	6.9342	1.0898	8.2566	3.7555	3.7555	5.9705	5.9705	2.5063	2.5063	6.9860	6.9860		1.7624	1.7624	9.0975	8.4436	8.4436
H17	4.0738	2.7758	5.0255	2.1701	6.3598	1.0912	7.5085	3.1173	2.5662	4.9330	5.2409	3.0715	2.5156	6.4314	6.6685	1.7624		1.7652	8.4436	7.7004	7.4953
H18	4.0738	2.7758	5.0255	2.1701	6.3598	1.0912	7.5085	2.5662	3.1173	5.2409	4.9330	2.5156	3.0715	6.6685	6.4314	1.7624	1.7652		8.4436	7.4953	7.7004
H19	4.5489	5.7703	3.4632	6.9342	2.1693	8.2566	1.0898	5.9705	5.9705	3.7555	3.7555	6.9860	6.9860	2.5063	2.5063	9.0975	8.4436	8.4436		1.7624	1.7624
H20	4.0738	5.0255	2.7758	6.3598	2.1701	7.5085	1.0912	4.9330	5.2409	3.1173	2.5662	6.4314	6.6685	3.0715	2.5156	8.4436	7.7004	7.4953	1.7624		1.7652
H21	4.0738	5.0255	2.7758	6.3598	2.1701	7.5085	1.0912	5.2409	4.9330	2.5662	3.1173	6.6685	6.4314	2.5156	3.0715	8.4436	7.4953	7.7004	1.7624	1.7652

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	109.075	O1	C2	H8	109.995
O1	C2	H9	109.995	O1	C3	C5	109.075
O1	C3	H10	109.995	O1	C3	H11	109.995
C2	O1	C3	111.553	C2	C4	C6	111.618
C2	C4	H12	108.549	C2	C4	H13	108.549
C3	C5	C7	111.618	C3	C5	H14	108.549
C3	C5	H15	108.549	C4	C2	H8	110.065
C4	C2	H9	110.065	C4	C6	H16	111.057
C4	C6	H17	111.031	C4	C6	H18	111.031
C5	C3	H10	110.065	C5	C3	H11	110.065
C5	C7	H19	111.057	C5	C7	H20	111.031
C5	C7	H21	111.031	C6	C4	H12	110.274
C6	C4	H13	110.274	C7	C5	H14	110.274
C7	C5	H15	110.274	H8	C2	H9	107.633
H10	C3	H11	107.633	H12	C4	H13	107.459
H14	C5	H15	107.459	H16	C6	H17	107.810
H16	C6	H18	107.810	H17	C6	H18	107.954
H19	C7	H20	107.810	H19	C7	H21	107.810
H20	C7	H21	107.954

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-311.431267
Energy at 298.15K	-311.447108
HF Energy	-310.318716
Nuclear repulsion energy	326.311086

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	3025	7.28
2	A	3167	3002	50.15
3	A	3141	2977	8.40
4	A	3090	2929	6.06
5	A	3083	2923	6.70
6	A	3060	2901	4.49
7	A	3015	2858	96.27
8	A	1556	1475	2.61
9	A	1531	1451	5.15
10	A	1518	1439	4.36
11	A	1495	1418	0.66
12	A	1473	1397	2.02
13	A	1436	1361	1.32
14	A	1401	1328	0.07
15	A	1331	1261	2.04
16	A	1291	1224	0.00
17	A	1202	1139	5.61
18	A	1166	1105	8.01
19	A	1111	1053	7.59
20	A	970	919	9.75
21	A	937	888	5.68
22	A	925	877	0.58
23	A	766	726	0.73
24	A	488	463	0.04
25	A	338	320	0.23
26	A	279	264	0.34
27	A	166	157	0.05
28	A	115	109	0.04
29	A	42	39	0.00
30	B	3191	3025	38.51
31	B	3167	3002	30.25
32	B	3140	2977	24.12
33	B	3090	2929	75.42
34	B	3083	2923	43.19
35	B	3057	2898	81.31
36	B	3007	2851	12.76
37	B	1533	1453	6.00
38	B	1529	1450	5.23
39	B	1516	1437	11.06
40	B	1496	1418	4.61
41	B	1440	1365	22.18
42	B	1424	1350	27.56
43	B	1396	1323	11.33
44	B	1323	1254	2.80
45	B	1302	1234	6.07
46	B	1205	1143	7.56
47	B	1180	1118	151.15
48	B	1132	1073	16.41
49	B	1046	992	36.64
50	B	953	903	1.03
51	B	902	855	0.19
52	B	798	756	0.83
53	B	508	481	1.80
54	B	328	311	0.34
55	B	232	220	1.80
56	B	164	156	4.68
57	B	80	75	1.59

Unscaled Zero Point Vibrational Energy (zpe) 43250.1 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 40996.8 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/TZVP

A	B	C
0.18049	0.03752	0.03565

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

Geometric Data calculated at MP2/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.094
C2	0.015	1.172	0.889
C3	-0.015	-1.172	0.889
C4	0.000	2.381	-0.022
C5	0.000	-2.381	-0.022
C6	-1.253	2.445	-0.885
C7	1.253	-2.445	-0.885
H8	-0.865	1.188	1.549
H9	0.911	1.180	1.525
H10	0.865	-1.188	1.549
H11	-0.911	-1.180	1.525
H12	0.894	2.356	-0.649
H13	0.070	3.274	0.606
H14	-0.894	-2.356	-0.649
H15	-0.070	-3.274	0.606
H16	-1.255	3.339	-1.510
H17	-1.319	1.572	-1.532
H18	-2.148	2.471	-0.260
H19	1.255	-3.339	-1.510
H20	1.319	-1.572	-1.532
H21	2.148	-2.471	-0.260

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		1.4167	1.4167	2.3840	2.3840	2.9171	2.9171	2.0677	2.0663	2.0677	2.0663	2.6271	3.3141	2.6271	3.3141	3.9110	2.6176	3.2932	3.9110	2.6176	3.2932
C2	1.4167		2.3446	1.5140	3.6684	2.5258	4.2152	1.1001	1.0983	2.5933	2.6067	2.1308	2.1211	3.9551	4.4556	3.4735	2.7930	2.7727	5.2577	3.8846	4.3751
C3	1.4167	2.3446		3.6684	1.5140	4.2152	2.5258	2.5933	2.6067	1.1001	1.0983	3.9551	4.4556	2.1308	2.1211	5.2577	3.8846	4.3751	3.4735	2.7930	2.7727
C4	2.3840	1.5140	3.6684		4.7623	1.5233	5.0608	2.1541	2.1599	3.9939	3.9878	1.0922	1.0933	4.8614	5.6899	2.1694	2.1617	2.1630	6.0423	4.4323	5.3118
C5	2.3840	3.6684	1.5140	4.7623		5.0608	1.5233	3.9939	3.9878	2.1541	2.1599	4.8614	5.6899	1.0922	1.0933	6.0423	4.4323	5.3118	2.1694	2.1617	2.1630
C6	2.9171	2.5258	4.2152	1.5233	5.0608		5.4957	2.7672	3.4777	4.8590	4.3664	2.1616	2.1589	4.8206	6.0274	1.0904	1.0886	1.0920	6.3356	4.8136	6.0110
C7	2.9171	4.2152	2.5258	5.0608	1.5233	5.4957		4.8590	4.3664	2.7672	3.4777	4.8206	6.0274	2.1616	2.1589	6.3356	4.8136	6.0110	1.0904	1.0886	1.0920
H8	2.0677	1.1001	2.5933	2.1541	3.9939	2.7672	4.8590		1.7765	2.9383	2.3680	3.0480	2.4728	4.1702	4.6284	3.7599	3.1374	2.5621	5.8600	4.6767	5.0729
H9	2.0663	1.0983	2.6067	2.1599	3.9878	3.4777	4.3664	1.7765		2.3680	2.9818	2.4718	2.4363	4.5262	4.6519	4.3084	3.8035	3.7697	5.4540	4.1326	4.2475
H10	2.0677	2.5933	1.1001	3.9939	2.1541	4.8590	2.7672	2.9383	2.3680		1.7765	4.1702	4.6284	3.0480	2.4728	5.8600	4.6767	5.0729	3.7599	3.1374	2.5621
H11	2.0663	2.6067	1.0983	3.9878	2.1599	4.3664	3.4777	2.3680	2.9818	1.7765		4.5262	4.6519	2.4718	2.4363	5.4540	4.1326	4.2475	4.3084	3.8035	3.7697
H12	2.6271	2.1308	3.9551	1.0922	4.8614	2.1616	4.8206	3.0480	2.4718	4.1702	4.5262		1.7595	5.0395	5.8477	2.5144	2.5072	3.0686	5.7709	4.0482	5.0027
H13	3.3141	2.1211	4.4556	1.0933	5.6899	2.1589	6.0274	2.4728	2.4363	4.6284	4.6519	1.7595		5.8477	6.5486	2.4973	3.0648	2.5126	7.0431	5.4412	6.1699
H14	2.6271	3.9551	2.1308	4.8614	1.0922	4.8206	2.1616	4.1702	4.5262	3.0480	2.4718	5.0395	5.8477		1.7595	5.7709	4.0482	5.0027	2.5144	2.5072	3.0686
H15	3.3141	4.4556	2.1211	5.6899	1.0933	6.0274	2.1589	4.6284	4.6519	2.4728	2.4363	5.8477	6.5486	1.7595		7.0431	5.4412	6.1699	2.4973	3.0648	2.5126
H16	3.9110	3.4735	5.2577	2.1694	6.0423	1.0904	6.3356	3.7599	4.3084	5.8600	5.4540	2.5144	2.4973	5.7709	7.0431		1.7683	1.7648	7.1340	5.5443	6.8483
H17	2.6176	2.7930	3.8846	2.1617	4.4323	1.0886	4.8136	3.1374	3.8035	4.6767	4.1326	2.5072	3.0648	4.0482	5.4412	1.7683		1.7649	5.5443	4.1034	5.4755
H18	3.2932	2.7727	4.3751	2.1630	5.3118	1.0920	6.0110	2.5621	3.7697	5.0729	4.2475	3.0686	2.5126	5.0027	6.1699	1.7648	1.7649		6.8483	5.4755	6.5484
H19	3.9110	5.2577	3.4735	6.0423	2.1694	6.3356	1.0904	5.8600	5.4540	3.7599	4.3084	5.7709	7.0431	2.5144	2.4973	7.1340	5.5443	6.8483		1.7683	1.7648
H20	2.6176	3.8846	2.7930	4.4323	2.1617	4.8136	1.0886	4.6767	4.1326	3.1374	3.8035	4.0482	5.4412	2.5072	3.0648	5.5443	4.1034	5.4755	1.7683		1.7649
H21	3.2932	4.3751	2.7727	5.3118	2.1630	6.0110	1.0920	5.0729	4.2475	2.5621	3.7697	5.0027	6.1699	3.0686	2.5126	6.8483	5.4755	6.5484	1.7648	1.7649

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	108.823	O1	C2	H8	109.842
O1	C2	H9	109.837	O1	C3	C5	108.823
O1	C3	H10	109.842	O1	C3	H11	109.837
C2	O1	C3	111.683	C2	C4	C6	112.530
C2	C4	H12	108.609	C2	C4	H13	107.788
C3	C5	C7	112.530	C3	C5	H14	108.609
C3	C5	H15	107.788	C4	C2	H8	109.970
C4	C2	H9	110.539	C4	C6	H16	111.124
C4	C6	H17	110.610	C4	C6	H18	110.514
C5	C3	H10	109.970	C5	C3	H11	110.539
C5	C7	H19	111.124	C5	C7	H20	110.610
C5	C7	H21	110.514	C6	C4	H12	110.394
C6	C4	H13	110.106	C7	C5	H14	110.394
C7	C5	H15	110.106	H8	C2	H9	107.822
H10	C3	H11	107.822	H12	C4	H13	107.235
H14	C5	H15	107.235	H16	C6	H17	108.494
H16	C6	H18	107.929	H17	C6	H18	108.065
H19	C7	H20	108.494	H19	C7	H21	107.929
H20	C7	H21	108.065

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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