CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-235.174557
Energy at 298.15K	-235.186998
HF Energy	-234.205431
Nuclear repulsion energy	228.652817

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3306	3122	9.14
2	A	3212	3034	3.27
3	A	3200	3022	14.37
4	A	3196	3019	22.74
5	A	3195	3018	28.83
6	A	3160	2985	35.20
7	A	3144	2969	0.40
8	A	3131	2957	0.94
9	A	3103	2930	33.08
10	A	3099	2927	32.88
11	A	3089	2918	7.36
12	A	3082	2911	4.50
13	A	1708	1613	6.35
14	A	1539	1454	4.52
15	A	1531	1446	6.23
16	A	1526	1441	1.45
17	A	1514	1430	0.46
18	A	1505	1422	2.03
19	A	1468	1387	1.36
20	A	1432	1352	2.23
21	A	1407	1329	0.49
22	A	1361	1286	0.84
23	A	1347	1272	0.51
24	A	1332	1258	0.17
25	A	1327	1254	0.41
26	A	1275	1204	2.49
27	A	1262	1192	0.10
28	A	1211	1144	0.29
29	A	1142	1078	2.70
30	A	1099	1038	0.19
31	A	1064	1005	4.61
32	A	1052	994	6.65
33	A	1044	986	5.11
34	A	957	904	0.65
35	A	947	895	31.66
36	A	932	881	1.88
37	A	920	869	1.65
38	A	804	759	0.70
39	A	744	703	3.43
40	A	661	624	8.68
41	A	455	430	1.05
42	A	361	341	0.05
43	A	356	337	0.38
44	A	256	242	0.00
45	A	176	166	0.01
46	A	131	124	0.05
47	A	94	89	0.01
48	A	75	71	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36966.3 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 34914.7 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 MP2/6-31G(2df,p)

A	B	C
0.43844	0.04218	0.04139

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.043	-0.235	-0.444
C2	2.027	-0.157	0.418
C3	0.770	0.624	0.186
C4	-0.464	-0.282	0.122
C5	-1.760	0.499	-0.075
C6	-2.982	-0.413	-0.142
H7	3.023	0.300	-1.386
H8	3.922	-0.831	-0.234
H9	2.081	-0.711	1.353
H10	0.630	1.351	0.994
H11	0.857	1.194	-0.745
H12	-0.337	-1.000	-0.695
H13	-0.530	-0.870	1.044
H14	-1.877	1.215	0.745
H15	-1.689	1.090	-0.993
H16	-3.902	0.157	-0.283
H17	-2.895	-1.119	-0.971
H18	-3.086	-0.993	0.777

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3350	2.5102	3.5525	4.8730	6.0354	1.0839	1.0822	2.0924	3.2258	2.6293	3.4747	3.9220	5.2657	4.9447	6.9578	6.0268	6.2950
C2	1.3350		1.4974	2.5109	3.8744	5.0463	2.1110	2.1149	1.0877	2.1344	2.1318	2.7452	2.7269	4.1507	4.1652	5.9779	5.2036	5.1927
C3	2.5102	1.4974		1.5320	2.5467	3.9067	2.7660	3.4968	2.2050	1.0961	1.0944	2.1536	2.1588	2.7697	2.7663	4.7186	4.2201	4.2230
C4	3.5525	2.5109	1.5320		1.5259	2.5356	3.8434	4.4343	2.8590	2.1501	2.1619	1.0949	1.0957	2.1508	2.1507	3.4895	2.7941	2.7947
C5	4.8730	3.8744	2.5467	1.5259		1.5262	4.9639	5.8378	4.2724	2.7534	2.7897	2.1576	2.1538	1.0946	1.0945	2.1787	2.1697	2.1699
C6	6.0354	5.0463	3.9067	2.5356	1.5262		6.1742	6.9173	5.2875	4.1774	4.2054	2.7650	2.7621	2.1581	2.1576	1.0912	1.0919	1.0919
H7	1.0839	2.1110	2.7660	3.8434	4.9639	6.1742		1.8476	3.0673	3.5347	2.4296	3.6689	4.4608	5.4216	4.7941	7.0138	6.1004	6.6085
H8	1.0822	2.1149	3.4968	4.4343	5.8378	6.9173	1.8476		2.4333	4.1360	3.7089	4.2873	4.6318	6.2271	5.9789	7.8860	6.8629	7.0821
H9	2.0924	1.0877	2.2050	2.8590	4.2724	5.2875	3.0673	2.4333		2.5467	3.0862	3.1816	2.6339	4.4436	4.7912	6.2627	5.5071	5.2063
H10	3.2258	2.1344	1.0961	2.1501	2.7534	4.1774	3.5347	4.1360	2.5467		1.7601	3.0519	2.5068	2.5235	3.0647	4.8574	4.7316	4.3990
H11	2.6293	2.1318	1.0944	2.1619	2.7897	4.2054	2.4296	3.7089	3.0862	1.7601		2.4984	3.0634	3.1139	2.5601	4.8923	4.4136	4.7588
H12	3.4747	2.7452	2.1536	1.0949	2.1576	2.7650	3.6689	4.2873	3.1816	3.0519	2.4984		1.7540	3.0577	2.5066	3.7701	2.5756	3.1178
H13	3.9220	2.7269	2.1588	1.0957	2.1538	2.7621	4.4608	4.6318	2.6339	2.5068	3.0634	1.7540		2.5007	3.0553	3.7665	3.1170	2.5727
H14	5.2657	4.1507	2.7697	2.1508	1.0946	2.1581	5.4216	6.2271	4.4436	2.5235	3.1139	3.0577	2.5007		1.7525	2.5049	3.0701	2.5173
H15	4.9447	4.1652	2.7663	2.1507	1.0945	2.1576	4.7941	5.9789	4.7912	3.0647	2.5601	2.5066	3.0553	1.7525		2.5042	2.5167	3.0698
H16	6.9578	5.9779	4.7186	3.4895	2.1787	1.0912	7.0138	7.8860	6.2627	4.8574	4.8923	3.7701	3.7665	2.5049	2.5042		1.7644	1.7644
H17	6.0268	5.2036	4.2201	2.7941	2.1697	1.0919	6.1004	6.8629	5.5071	4.7316	4.4136	2.5756	3.1170	3.0701	2.5167	1.7644		1.7628
H18	6.2950	5.1927	4.2230	2.7947	2.1699	1.0919	6.6085	7.0821	5.2063	4.3990	4.7588	3.1178	2.5727	2.5173	3.0698	1.7644	1.7628

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	124.708	C1	C2	H9	119.110
C2	C1	H7	121.203	C2	C1	H8	121.720
C2	C3	C4	111.952	C2	C3	H10	109.797
C2	C3	H11	109.692	C3	C2	H9	116.165
C3	C4	C5	112.779	C3	C4	H12	109.003
C3	C4	H13	109.356	C4	C3	H10	108.658
C4	C3	H11	109.677	C4	C5	C6	112.355
C4	C5	H14	109.217	C4	C5	H15	109.211
C5	C4	H12	109.728	C5	C4	H13	109.384
C5	C6	H16	111.618	C5	C6	H17	110.855
C5	C6	H18	110.865	C6	C5	H14	109.773
C6	C5	H15	109.737	H7	C1	H8	117.077
H10	C3	H11	106.931	H12	C4	H13	106.389
H14	C5	H15	106.365	H16	C6	H17	107.850
H16	C6	H18	107.843	H17	C6	H18	107.647

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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