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 MP2/3-21G

	hartrees
Energy at 0K	-309.168239
Energy at 298.15K	-309.183855
HF Energy	-308.498080
Nuclear repulsion energy	310.383057

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3159	3016	39.02
2	A₁	3111	2970	25.58
3	A₁	3082	2942	10.60
4	A₁	3021	2884	61.88
5	A₁	1634	1560	0.00
6	A₁	1607	1534	6.89
7	A₁	1595	1523	2.35
8	A₁	1501	1433	1.34
9	A₁	1482	1415	3.10
10	A₁	1394	1331	0.01
11	A₁	1193	1138	0.04
12	A₁	1045	997	0.34
13	A₁	943	900	3.27
14	A₁	937	894	16.61
15	A₁	429	409	0.89
16	A₁	317	302	0.09
17	A₁	100	96	0.22
18	A₂	3167	3023	0.00
19	A₂	3142	2999	0.00
20	A₂	3053	2914	0.00
21	A₂	1605	1532	0.00
22	A₂	1381	1318	0.00
23	A₂	1321	1261	0.00
24	A₂	1213	1158	0.00
25	A₂	955	912	0.00
26	A₂	807	770	0.00
27	A₂	251	240	0.00
28	A₂	138	132	0.00
29	A₂	80	76	0.00
30	B₁	3167	3023	93.57
31	B₁	3142	2999	4.48
32	B₁	3054	2915	95.53
33	B₁	1605	1532	14.99
34	B₁	1381	1318	0.08
35	B₁	1321	1261	0.47
36	B₁	1238	1182	3.78
37	B₁	968	924	3.49
38	B₁	807	771	5.11
39	B₁	250	239	0.09
40	B₁	161	154	7.08
41	B₁	49	47	0.52
42	B₂	3159	3016	15.15
43	B₂	3111	2969	2.94
44	B₂	3082	2942	28.65
45	B₂	3017	2880	7.14
46	B₂	1620	1546	9.49
47	B₂	1606	1533	0.58
48	B₂	1594	1521	2.70
49	B₂	1496	1428	9.69
50	B₂	1436	1371	37.80
51	B₂	1377	1314	21.61
52	B₂	1160	1107	6.01
53	B₂	1109	1059	145.66
54	B₂	1035	988	0.01
55	B₂	906	865	3.92
56	B₂	505	482	7.70
57	B₂	249	238	2.09

Unscaled Zero Point Vibrational Energy (zpe) 43633.1 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 41647.8 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 MP2/3-21G

A	B	C
0.44155	0.02583	0.02509

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

Geometric Data calculated at MP2/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.386
C2	0.000	1.218	-0.437
C3	0.000	-1.218	-0.437
C4	0.000	2.401	0.542
C5	0.000	-2.401	0.542
C6	0.000	3.759	-0.201
C7	0.000	-3.759	-0.201
H8	0.891	1.254	-1.084
H9	-0.891	1.254	-1.084
H10	-0.891	-1.254	-1.084
H11	0.891	-1.254	-1.084
H12	0.884	2.312	1.181
H13	-0.884	2.312	1.181
H14	-0.884	-2.312	1.181
H15	0.884	-2.312	1.181
H16	0.000	4.591	0.510
H17	-0.889	3.850	-0.836
H18	0.889	3.850	-0.836
H19	0.000	-4.591	0.510
H20	0.889	-3.850	-0.836
H21	-0.889	-3.850	-0.836

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		1.4695	1.4695	2.4058	2.4058	3.8046	3.8046	2.1274	2.1274	2.1274	2.1274	2.6003	2.6003	2.6003	2.6003	4.5926	4.1357	4.1357	4.5926	4.1357	4.1357
C2	1.4695		2.4358	1.5352	3.7486	2.5521	4.9826	1.1016	1.1016	2.7063	2.7063	2.1442	2.1442	3.9827	3.9827	3.5034	2.8065	2.8065	5.8855	5.1606	5.1606
C3	1.4695	2.4358		3.7486	1.5352	4.9826	2.5521	2.7063	2.7063	1.1016	1.1016	3.9827	3.9827	2.1442	2.1442	5.8855	5.1606	5.1606	3.5034	2.8065	2.8065
C4	2.4058	1.5352	3.7486		4.8015	1.5484	6.2045	2.1795	2.1795	4.0983	4.0983	1.0948	1.0948	4.8377	4.8377	2.1904	2.1884	2.1884	6.9917	6.4621	6.4621
C5	2.4058	3.7486	1.5352	4.8015		6.2045	1.5484	4.0983	4.0983	2.1795	2.1795	4.8377	4.8377	1.0948	1.0948	6.9917	6.4621	6.4621	2.1904	2.1884	2.1884
C6	3.8046	2.5521	4.9826	1.5484	6.2045		7.5182	2.8010	2.8010	5.1679	5.1679	2.1879	2.1879	6.2893	6.2893	1.0948	1.0959	1.0959	8.3802	7.6870	7.6870
C7	3.8046	4.9826	2.5521	6.2045	1.5484	7.5182		5.1679	5.1679	2.8010	2.8010	6.2893	6.2893	2.1879	2.1879	8.3802	7.6870	7.6870	1.0948	1.0959	1.0959
H8	2.1274	1.1016	2.7063	2.1795	4.0983	2.8010	5.1679		1.7818	3.0771	2.5087	2.4998	3.0660	4.5828	4.2250	3.8036	3.1567	2.6073	6.1239	5.1103	5.4112
H9	2.1274	1.1016	2.7063	2.1795	4.0983	2.8010	5.1679	1.7818		2.5087	3.0771	3.0660	2.4998	4.2250	4.5828	3.8036	2.6073	3.1567	6.1239	5.4112	5.1103
H10	2.1274	2.7063	1.1016	4.0983	2.1795	5.1679	2.8010	3.0771	2.5087		1.7818	4.5828	4.2250	2.4998	3.0660	6.1239	5.1103	5.4112	3.8036	3.1567	2.6073
H11	2.1274	2.7063	1.1016	4.0983	2.1795	5.1679	2.8010	2.5087	3.0771	1.7818		4.2250	4.5828	3.0660	2.4998	6.1239	5.4112	5.1103	3.8036	2.6073	3.1567
H12	2.6003	2.1442	3.9827	1.0948	4.8377	2.1879	6.2893	2.4998	3.0660	4.5828	4.2250		1.7686	4.9512	4.6245	2.5345	3.0948	2.5366	6.9918	6.4840	6.7220
H13	2.6003	2.1442	3.9827	1.0948	4.8377	2.1879	6.2893	3.0660	2.4998	4.2250	4.5828	1.7686		4.6245	4.9512	2.5345	2.5366	3.0948	6.9918	6.7220	6.4840
H14	2.6003	3.9827	2.1442	4.8377	1.0948	6.2893	2.1879	4.5828	4.2250	2.4998	3.0660	4.9512	4.6245		1.7686	6.9918	6.4840	6.7220	2.5345	3.0948	2.5366
H15	2.6003	3.9827	2.1442	4.8377	1.0948	6.2893	2.1879	4.2250	4.5828	3.0660	2.4998	4.6245	4.9512	1.7686		6.9918	6.7220	6.4840	2.5345	2.5366	3.0948
H16	4.5926	3.5034	5.8855	2.1904	6.9917	1.0948	8.3802	3.8036	3.8036	6.1239	6.1239	2.5345	2.5345	6.9918	6.9918		1.7754	1.7754	9.1817	8.5936	8.5936
H17	4.1357	2.8065	5.1606	2.1884	6.4621	1.0959	7.6870	3.1567	2.6073	5.1103	5.4112	3.0948	2.5366	6.4840	6.7220	1.7754		1.7773	8.5936	7.9023	7.6998
H18	4.1357	2.8065	5.1606	2.1884	6.4621	1.0959	7.6870	2.6073	3.1567	5.4112	5.1103	2.5366	3.0948	6.7220	6.4840	1.7754	1.7773		8.5936	7.6998	7.9023
H19	4.5926	5.8855	3.5034	6.9917	2.1904	8.3802	1.0948	6.1239	6.1239	3.8036	3.8036	6.9918	6.9918	2.5345	2.5345	9.1817	8.5936	8.5936		1.7754	1.7754
H20	4.1357	5.1606	2.8065	6.4621	2.1884	7.6870	1.0959	5.1103	5.4112	3.1567	2.6073	6.4840	6.7220	3.0948	2.5366	8.5936	7.9023	7.6998	1.7754		1.7773
H21	4.1357	5.1606	2.8065	6.4621	2.1884	7.6870	1.0959	5.4112	5.1103	2.6073	3.1567	6.7220	6.4840	2.5366	3.0948	8.5936	7.6998	7.9023	1.7754	1.7773

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	106.369	O1	C2	H8	110.857
O1	C2	H9	110.857	O1	C3	C5	106.369
O1	C3	H10	110.857	O1	C3	H11	110.857
C2	O1	C3	111.945	C2	C4	C6	111.712
C2	C4	H12	108.060	C2	C4	H13	108.060
C3	C5	C7	111.712	C3	C5	H14	108.060
C3	C5	H15	108.060	C4	C2	H8	110.416
C4	C2	H9	110.416	C4	C6	H16	110.761
C4	C6	H17	110.534	C4	C6	H18	110.534
C5	C3	H10	110.416	C5	C3	H11	110.416
C5	C7	H19	110.761	C5	C7	H20	110.534
C5	C7	H21	110.534	C6	C4	H12	110.560
C6	C4	H13	110.560	C7	C5	H14	110.560
C7	C5	H15	110.560	H8	C2	H9	107.946
H10	C3	H11	107.946	H12	C4	H13	107.751
H14	C5	H15	107.751	H16	C6	H17	108.281
H16	C6	H18	108.281	H17	C6	H18	108.365
H19	C7	H20	108.281	H19	C7	H21	108.281
H20	C7	H21	108.365

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-309.171663
Energy at 298.15K	-309.187594
HF Energy	-308.500076
Nuclear repulsion energy	323.581369

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	3051	2.84
2	A	3158	3014	53.68
3	A	3141	2998	0.04
4	A	3097	2956	3.16
5	A	3088	2947	4.47
6	A	3062	2923	0.76
7	A	3027	2889	70.59
8	A	1629	1555	0.70
9	A	1618	1544	5.00
10	A	1597	1525	9.41
11	A	1578	1506	0.77
12	A	1497	1429	6.35
13	A	1470	1403	1.39
14	A	1438	1373	0.05
15	A	1371	1308	0.24
16	A	1304	1245	0.13
17	A	1215	1160	1.14
18	A	1169	1116	6.67
19	A	1068	1019	1.74
20	A	983	938	2.22
21	A	927	885	8.82
22	A	896	855	0.64
23	A	772	737	2.14
24	A	484	462	0.30
25	A	352	336	0.93
26	A	280	268	1.11
27	A	170	163	0.06
28	A	125	119	0.00
29	A	51	49	0.00
30	B	3196	3051	28.59
31	B	3158	3014	27.43
32	B	3141	2998	21.93
33	B	3097	2956	51.53
34	B	3088	2947	41.73
35	B	3062	2923	85.12
36	B	3023	2885	4.73
37	B	1617	1543	5.53
38	B	1612	1539	8.39
39	B	1597	1524	4.09
40	B	1578	1506	5.70
41	B	1483	1415	16.52
42	B	1438	1372	2.79
43	B	1424	1360	53.27
44	B	1361	1299	0.55
45	B	1302	1243	2.87
46	B	1222	1166	3.86
47	B	1161	1108	2.82
48	B	1102	1052	119.22
49	B	1035	988	43.15
50	B	982	938	0.29
51	B	876	837	0.57
52	B	820	783	6.24
53	B	504	481	1.29
54	B	330	315	1.83
55	B	252	240	6.48
56	B	183	175	4.96
57	B	67	64	1.96

Unscaled Zero Point Vibrational Energy (zpe) 43736.8 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 41746.8 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 MP2/3-21G

A	B	C
0.16728	0.03824	0.03621

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

Geometric Data calculated at MP2/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.122
C2	0.040	1.222	0.942
C3	-0.040	-1.222	0.942
C4	0.000	2.393	-0.052
C5	0.000	-2.393	-0.052
C6	-1.287	2.338	-0.910
C7	1.287	-2.338	-0.910
H8	-0.829	1.263	1.617
H9	0.955	1.247	1.554
H10	0.829	-1.263	1.617
H11	-0.955	-1.247	1.554
H12	0.881	2.317	-0.699
H13	0.060	3.339	0.501
H14	-0.881	-2.317	-0.699
H15	-0.060	-3.339	0.501
H16	-1.284	3.117	-1.679
H17	-1.344	1.355	-1.383
H18	-2.171	2.475	-0.277
H19	1.284	-3.117	-1.679
H20	1.344	-1.355	-1.383
H21	2.171	-2.475	-0.277

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		1.4720	1.4720	2.3997	2.3997	2.8612	2.8612	2.1253	2.1250	2.1253	2.1250	2.6111	3.3607	2.6111	3.3607	3.8224	2.4304	3.3169	3.8224	2.4304	3.3169
C2	1.4720		2.4457	1.5368	3.7500	2.5368	4.2021	1.1013	1.1006	2.6939	2.7317	2.1441	2.1622	4.0080	4.5834	3.4950	2.7085	2.8191	5.2199	3.7075	4.4386
C3	1.4720	2.4457		3.7500	1.5368	4.2021	2.5368	2.6939	2.7317	1.1013	1.1006	4.0080	4.5834	2.1441	2.1622	5.2199	3.7075	4.4386	3.4950	2.7085	2.8191
C4	2.3997	1.5368	3.7500		4.7867	1.5477	4.9774	2.1794	2.1917	4.1043	4.0920	1.0953	1.0969	4.8352	5.7591	2.1956	2.1573	2.1846	5.8873	4.1983	5.3357
C5	2.3997	3.7500	1.5368	4.7867		4.9774	1.5477	4.1043	4.0920	2.1794	2.1917	4.8352	5.7591	1.0953	1.0969	5.8873	4.1983	5.3357	2.1956	2.1573	2.1846
C6	2.8612	2.5368	4.2021	1.5477	4.9774		5.3367	2.7835	3.5048	4.8817	4.3627	2.1779	2.1925	4.6769	5.9764	1.0948	1.0917	1.0963	6.0790	4.5583	5.9602
C7	2.8612	4.2021	2.5368	4.9774	1.5477	5.3367		4.8817	4.3627	2.7835	3.5048	4.6769	5.9764	2.1779	2.1925	6.0790	4.5583	5.9602	1.0948	1.0917	1.0963
H8	2.1253	1.1013	2.6939	2.1794	4.1043	2.7835	4.8817		1.7853	3.0228	2.5147	3.0652	2.5186	4.2641	4.7977	3.8085	3.0445	2.6185	5.8753	4.5359	5.1547
H9	2.1250	1.1006	2.7317	2.1917	4.0920	3.5048	4.3627	1.7853		2.5147	3.1414	2.4946	2.5067	4.5984	4.8136	4.3544	3.7304	3.8253	5.4412	3.9429	4.3234
H10	2.1253	2.6939	1.1013	4.1043	2.1794	4.8817	2.7835	3.0228	2.5147		1.7853	4.2641	4.7977	3.0652	2.5186	5.8753	4.5359	5.1547	3.8085	3.0445	2.6185
H11	2.1250	2.7317	1.1006	4.0920	2.1917	4.3627	3.5048	2.5147	3.1414	1.7853		4.5984	4.8136	2.4946	2.5067	5.4412	3.9429	4.3234	4.3544	3.7304	3.8253
H12	2.6111	2.1441	4.0080	1.0953	4.8352	2.1779	4.6769	3.0652	2.4946	4.2641	4.5984		1.7768	4.9571	5.8574	2.5078	2.5180	3.0851	5.5362	3.7636	4.9808
H13	3.3607	2.1622	4.5834	1.0969	5.7591	2.1925	5.9764	2.5186	2.5067	4.7977	4.8136	1.7768		5.8574	6.6787	2.5708	3.0745	2.5159	6.9230	5.2180	6.2344
H14	2.6111	4.0080	2.1441	4.8352	1.0953	4.6769	2.1779	4.2641	4.5984	3.0652	2.4946	4.9571	5.8574		1.7768	5.5362	3.7636	4.9808	2.5078	2.5180	3.0851
H15	3.3607	4.5834	2.1622	5.7591	1.0969	5.9764	2.1925	4.7977	4.8136	2.5186	2.5067	5.8574	6.6787	1.7768		6.9230	5.2180	6.2344	2.5708	3.0745	2.5159
H16	3.8224	3.4950	5.2199	2.1956	5.8873	1.0948	6.0790	3.8085	4.3544	5.8753	5.4412	2.5078	2.5708	5.5362	6.9230		1.7876	1.7785	6.7423	5.1955	6.7217
H17	2.4304	2.7085	3.7075	2.1573	4.1983	1.0917	4.5583	3.0445	3.7304	4.5359	3.9429	2.5180	3.0745	3.7636	5.2180	1.7876		1.7782	5.1955	3.8165	5.3150
H18	3.3169	2.8191	4.4386	2.1846	5.3357	1.0963	5.9602	2.6185	3.8253	5.1547	4.3234	3.0851	2.5159	4.9808	6.2344	1.7785	1.7782		6.7217	5.3150	6.5855
H19	3.8224	5.2199	3.4950	5.8873	2.1956	6.0790	1.0948	5.8753	5.4412	3.8085	4.3544	5.5362	6.9230	2.5078	2.5708	6.7423	5.1955	6.7217		1.7876	1.7785
H20	2.4304	3.7075	2.7085	4.1983	2.1573	4.5583	1.0917	4.5359	3.9429	3.0445	3.7304	3.7636	5.2180	2.5180	3.0745	5.1955	3.8165	5.3150	1.7876		1.7782
H21	3.3169	4.4386	2.8191	5.3357	2.1846	5.9602	1.0963	5.1547	4.3234	2.6185	3.8253	4.9808	6.2344	3.0851	2.5159	6.7217	5.3150	6.5855	1.7785	1.7782

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	105.778	O1	C2	H8	110.531
O1	C2	H9	110.545	O1	C3	C5	105.778
O1	C3	H10	110.531	O1	C3	H11	110.545
C2	O1	C3	112.344	C2	C4	C6	110.661
C2	C4	H12	107.923	C2	C4	H13	109.229
C3	C5	C7	110.661	C3	C5	H14	107.923
C3	C5	H15	109.229	C4	C2	H8	110.317
C4	C2	H9	111.332	C4	C6	H16	111.222
C4	C6	H17	108.401	C4	C6	H18	110.258
C5	C3	H10	110.317	C5	C3	H11	111.332
C5	C7	H19	111.222	C5	C7	H20	108.401
C5	C7	H21	110.258	C6	C4	H12	109.798
C6	C4	H13	110.856	C7	C5	H14	109.798
C7	C5	H15	110.856	H8	C2	H9	108.344
H10	C3	H11	108.344	H12	C4	H13	108.294
H14	C5	H15	108.294	H16	C6	H17	109.683
H16	C6	H18	108.523	H17	C6	H18	108.717
H19	C7	H20	109.683	H19	C7	H21	108.523
H20	C7	H21	108.717

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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