CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-234.626366
Energy at 298.15K	-234.638614
HF Energy	-234.100845
Nuclear repulsion energy	223.996458

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3247	3134	34.93
2	A	3142	3033	10.99
3	A	3124	3016	40.42
4	A	3115	3007	63.19
5	A	3115	3007	70.58
6	A	3086	2979	61.97
7	A	3068	2961	0.26
8	A	3056	2950	0.90
9	A	3020	2915	87.06
10	A	3013	2909	49.56
11	A	3011	2906	13.08
12	A	3008	2904	4.30
13	A	1655	1598	8.63
14	A	1545	1491	8.96
15	A	1541	1488	8.90
16	A	1533	1480	4.43
17	A	1526	1473	0.05
18	A	1519	1467	1.94
19	A	1482	1431	1.72
20	A	1456	1406	5.82
21	A	1422	1373	0.88
22	A	1398	1349	0.40
23	A	1344	1298	0.50
24	A	1338	1291	0.35
25	A	1325	1279	0.34
26	A	1309	1264	0.17
27	A	1277	1233	0.11
28	A	1227	1185	0.63
29	A	1138	1099	4.53
30	A	1079	1041	0.48
31	A	1064	1027	6.42
32	A	1026	990	0.22
33	A	1000	965	30.77
34	A	964	931	3.14
35	A	932	899	0.40
36	A	902	870	2.37
37	A	873	842	52.66
38	A	827	799	2.71
39	A	747	721	4.19
40	A	634	612	14.24
41	A	454	438	0.75
42	A	352	340	0.48
43	A	349	337	0.13
44	A	227	219	0.00
45	A	168	162	0.01
46	A	118	114	0.10
47	A	83	80	0.01
48	A	67	65	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36453.3 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 35188.3 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 MP2/SDD

A	B	C
0.43447	0.04007	0.03935

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

Geometric Data calculated at MP2/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.138	-0.162	-0.457
C2	2.070	-0.226	0.396
C3	0.786	0.594	0.245
C4	-0.484	-0.311	0.097
C5	-1.801	0.517	-0.029
C6	-3.063	-0.389	-0.181
H7	3.137	0.513	-1.320
H8	4.028	-0.781	-0.310
H9	2.108	-0.920	1.249
H10	0.654	1.252	1.129
H11	0.873	1.247	-0.647
H12	-0.362	-0.949	-0.802
H13	-0.556	-0.989	0.973
H14	-1.909	1.161	0.867
H15	-1.717	1.189	-0.906
H16	-3.983	0.217	-0.271
H17	-2.978	-1.023	-1.083
H18	-3.171	-1.054	0.696

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3682	2.5680	3.6668	5.0032	6.2106	1.0954	1.0939	2.1319	3.2685	2.6747	3.6035	4.0459	5.3826	5.0598	7.1330	6.2074	6.4751
C2	1.3682		1.5307	2.5726	3.9639	5.1672	2.1515	2.1544	1.1003	2.1737	2.1659	2.8056	2.7943	4.2397	4.2476	6.1053	5.3198	5.3145
C3	2.5680	1.5307		1.5663	2.6023	3.9949	2.8254	3.5649	2.2467	1.1098	1.1086	2.1896	2.1991	2.8234	2.8191	4.8114	4.3062	4.3104
C4	3.6668	2.5726	1.5663		1.5604	2.5947	3.9748	4.5547	2.9011	2.1911	2.1956	1.1093	1.1102	2.1889	2.1860	3.5575	2.8492	2.8518
C5	5.0032	3.9639	2.6023	1.5604		1.5608	5.1041	5.9781	4.3559	2.8115	2.8393	2.1948	2.1957	1.1090	1.1088	2.2159	2.2064	2.2070
C6	6.2106	5.1672	3.9949	2.5947	1.5608		6.3678	7.1027	5.3908	4.2684	4.2871	2.8272	2.8242	2.1986	2.1969	1.1054	1.1058	1.1059
H7	1.0954	2.1515	2.8254	3.9748	5.1041	6.3678		1.8669	3.1162	3.5650	2.4743	3.8274	4.5989	5.5378	4.9192	7.2031	6.3094	6.8056
H8	1.0939	2.1544	3.5649	4.5547	5.9781	7.1027	1.8669		2.4775	4.1936	3.7661	4.4207	4.7645	6.3564	6.1031	8.0729	7.0525	7.2745
H9	2.1319	1.1003	2.2467	2.9011	4.3559	5.3908	3.1162	2.4775		2.6160	3.1332	3.2108	2.6788	4.5399	4.8712	6.3796	5.5959	5.3098
H10	3.2685	2.1737	1.1098	2.1911	2.8115	4.2684	3.5650	4.1936	2.6160		1.7889	3.0989	2.5510	2.5775	3.1255	4.9526	4.8223	4.4871
H11	2.6747	2.1659	1.1086	2.1956	2.8393	4.2871	2.4743	3.7661	3.1332	1.7889		2.5241	3.1087	3.1679	2.6036	4.9777	4.4910	4.8426
H12	3.6035	2.8056	2.1896	1.1093	2.1948	2.8272	3.8274	4.4207	3.2108	3.0989	2.5241		1.7862	3.1038	2.5339	3.8409	2.6319	3.1857
H13	4.0459	2.7943	2.1991	1.1102	2.1957	2.8242	4.5989	4.7645	2.6788	2.5510	3.1087	1.7862		2.5428	3.1027	3.8401	3.1772	2.6310
H14	5.3826	4.2397	2.8234	2.1889	1.1090	2.1986	5.5378	6.3564	4.5399	2.5775	3.1679	3.1038	2.5428		1.7842	2.5474	3.1174	2.5555
H15	5.0598	4.2476	2.8191	2.1860	1.1088	2.1969	4.9192	6.1031	4.8712	3.1255	2.6036	2.5339	3.1027	1.7842		2.5458	2.5522	3.1166
H16	7.1330	6.1053	4.8114	3.5575	2.2159	1.1054	7.2031	8.0729	6.3796	4.9526	4.9777	3.8409	3.8401	2.5474	2.5458		1.7908	1.7912
H17	6.2074	5.3198	4.3062	2.8492	2.2064	1.1058	6.3094	7.0525	5.5959	4.8223	4.4910	2.6319	3.1772	3.1174	2.5522	1.7908		1.7899
H18	6.4751	5.3145	4.3104	2.8518	2.2070	1.1059	6.8056	7.2745	5.3098	4.4871	4.8426	3.1857	2.6310	2.5555	3.1166	1.7912	1.7899

picture of hex-1-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.617	C1	C2	H9	119.053
C2	C1	H7	121.293	C2	C1	H8	121.693
C2	C3	C4	112.328	C2	C3	H10	109.792
C2	C3	H11	109.250	C3	C2	H9	116.323
C3	C4	C5	112.667	C3	C4	H12	108.636
C3	C4	H13	109.314	C4	C3	H10	108.722
C4	C3	H11	109.133	C4	C5	C6	112.471
C4	C5	H14	108.997	C4	C5	H15	108.789
C5	C4	H12	109.437	C5	C4	H13	109.450
C5	C6	H16	111.277	C5	C6	H17	110.504
C5	C6	H18	110.549	C6	C5	H14	109.714
C6	C5	H15	109.599	H7	C1	H8	117.014
H10	C3	H11	107.492	H12	C4	H13	107.184
H14	C5	H15	107.121	H16	C6	H17	108.160
H16	C6	H18	108.196	H17	C6	H18	108.046

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ (hex-1-ene)

using model chemistry: MP2/SDD

States and conformations

	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 C6H12 (hex-1-ene)

using model chemistry: MP2/SDD

States and conformations

All results from a given calculation for C₆H₁₂ (hex-1-ene)