CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-31G*

	hartrees
Energy at 0K	-235.039522
Energy at 298.15K	-235.052011
HF Energy	-234.174553
Nuclear repulsion energy	228.103913

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 MP3=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3289	3086	18.99
2	A	3207	3009	4.48
3	A	3191	2994	23.56
4	A	3177	2981	34.39
5	A	3174	2978	47.95
6	A	3139	2946	52.96
7	A	3121	2929	0.51
8	A	3110	2918	3.46
9	A	3097	2906	29.08
10	A	3088	2897	57.78
11	A	3080	2890	5.38
12	A	3074	2884	8.30
13	A	1770	1661	5.58
14	A	1574	1477	6.04
15	A	1561	1465	0.93
16	A	1561	1465	7.04
17	A	1553	1457	0.78
18	A	1548	1452	1.81
19	A	1505	1412	1.21
20	A	1477	1386	3.26
21	A	1462	1372	0.40
22	A	1404	1318	0.40
23	A	1374	1289	0.60
24	A	1361	1277	0.16
25	A	1355	1272	0.70
26	A	1310	1229	1.71
27	A	1293	1213	0.09
28	A	1241	1165	0.31
29	A	1166	1094	2.50
30	A	1114	1046	0.19
31	A	1086	1019	3.94
32	A	1071	1004	1.30
33	A	1039	975	14.69
34	A	975	915	0.97
35	A	956	897	0.95
36	A	940	882	37.24
37	A	936	878	2.71
38	A	823	772	0.71
39	A	752	706	2.90
40	A	659	619	9.24
41	A	469	440	0.92
42	A	368	345	0.13
43	A	367	344	0.36
44	A	256	240	0.00
45	A	180	169	0.02
46	A	131	123	0.05
47	A	95	89	0.01
48	A	76	71	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37276.6 cm^-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 34976.6 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 MP3=FULL/6-31G*

A	B	C
0.44534	0.04176	0.04102

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

Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.063	-0.189	-0.448
C2	2.034	-0.195	0.401
C3	0.771	0.597	0.219
C4	-0.470	-0.295	0.104
C5	-1.765	0.501	-0.045
C6	-2.998	-0.393	-0.164
H7	3.056	0.421	-1.347
H8	3.951	-0.789	-0.277
H9	2.081	-0.825	1.290
H10	0.639	1.281	1.070
H11	0.858	1.224	-0.677
H12	-0.349	-0.967	-0.755
H13	-0.540	-0.940	0.991
H14	-1.877	1.172	0.816
H15	-1.691	1.146	-0.930
H16	-3.912	0.200	-0.271
H17	-2.920	-1.051	-1.035
H18	-3.109	-1.025	0.723

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3335	2.5134	3.5772	4.8936	6.0708	1.0871	1.0854	2.0950	3.2151	2.6287	3.5127	3.9513	5.2779	4.9614	6.9877	6.0732	6.3372
C2	1.3335		1.5026	2.5237	3.8884	5.0678	2.1167	2.1182	1.0907	2.1383	2.1353	2.7590	2.7438	4.1646	4.1774	5.9971	5.2290	5.2197
C3	2.5134	1.5026		1.5324	2.5514	3.9152	2.7763	3.5048	2.2106	1.0991	1.0972	2.1563	2.1621	2.7747	2.7719	4.7248	4.2324	4.2350
C4	3.5772	2.5237	1.5324		1.5276	2.5442	3.8798	4.4650	2.8627	2.1557	2.1637	1.0976	1.0986	2.1541	2.1538	3.4975	2.8061	2.8070
C5	4.8936	3.8884	2.5514	1.5276		1.5270	4.9944	5.8647	4.2821	2.7631	2.7934	2.1596	2.1567	1.0976	1.0976	2.1794	2.1732	2.1733
C6	6.0708	5.0678	3.9152	2.5442	1.5270		6.2219	6.9615	5.3010	4.1898	4.2124	2.7743	2.7709	2.1595	2.1591	1.0942	1.0950	1.0950
H7	1.0871	2.1167	2.7763	3.8798	4.9944	6.2219		1.8470	3.0758	3.5243	2.4339	3.7244	4.5001	5.4388	4.8202	7.0538	6.1627	6.6621
H8	1.0854	2.1182	3.5048	4.4650	5.8647	6.9615	1.8470		2.4404	4.1312	3.7119	4.3304	4.6692	6.2461	6.0006	7.9250	6.9181	7.1347
H9	2.0950	1.0907	2.2106	2.8627	4.2821	5.3010	3.0758	2.4404		2.5618	3.0926	3.1795	2.6404	4.4593	4.8006	6.2773	5.5202	5.2249
H10	3.2151	2.1383	1.0991	2.1557	2.7631	4.1898	3.5243	4.1312	2.5618		1.7613	3.0595	2.5155	2.5321	3.0739	4.8663	4.7478	4.4145
H11	2.6287	2.1353	1.0972	2.1637	2.7934	4.2124	2.4339	3.7119	3.0926	1.7613		2.5025	3.0688	3.1167	2.5629	4.8954	4.4248	4.7700
H12	3.5127	2.7590	2.1563	1.0976	2.1596	2.7743	3.7244	4.3304	3.1795	3.0595	2.5025		1.7571	3.0626	2.5095	3.7802	2.5878	3.1314
H13	3.9513	2.7438	2.1621	1.0986	2.1567	2.7709	4.5001	4.6692	2.6404	2.5155	3.0688	1.7571		2.5059	3.0607	3.7767	3.1284	2.5846
H14	5.2779	4.1646	2.7747	2.1541	1.0976	2.1595	5.4388	6.2461	4.4593	2.5321	3.1167	3.0626	2.5059		1.7559	2.5030	3.0752	2.5202
H15	4.9614	4.1774	2.7719	2.1538	1.0976	2.1591	4.8202	6.0006	4.8006	3.0739	2.5629	2.5095	3.0607	1.7559		2.5022	2.5199	3.0750
H16	6.9877	5.9971	4.7248	3.4975	2.1794	1.0942	7.0538	7.9250	6.2773	4.8663	4.8954	3.7802	3.7767	2.5030	2.5022		1.7699	1.7699
H17	6.0732	5.2290	4.2324	2.8061	2.1732	1.0950	6.1627	6.9181	5.5202	4.7478	4.4248	2.5878	3.1284	3.0752	2.5199	1.7699		1.7685
H18	6.3372	5.2197	4.2350	2.8070	2.1733	1.0950	6.6621	7.1347	5.2249	4.4145	4.7700	3.1314	2.5846	2.5202	3.0750	1.7699	1.7685

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	124.698	C1	C2	H9	119.244
C2	C1	H7	121.627	C2	C1	H8	121.914
C2	C3	C4	112.510	C2	C3	H10	109.576
C2	C3	H11	109.449	C3	C2	H9	116.050
C3	C4	C5	112.979	C3	C4	H12	109.019
C3	C4	H13	109.414	C4	C3	H10	108.886
C4	C3	H11	109.619	C4	C5	C6	112.792
C4	C5	H14	109.179	C4	C5	H15	109.162
C5	C4	H12	109.609	C5	C4	H13	109.325
C5	C6	H16	111.421	C5	C6	H17	110.882
C5	C6	H18	110.888	C6	C5	H14	109.646
C6	C5	H15	109.612	H7	C1	H8	116.458
H10	C3	H11	106.625	H12	C4	H13	106.273
H14	C5	H15	106.237	H16	C6	H17	107.896
H16	C6	H18	107.888	H17	C6	H18	107.713

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3=FULL/6-31G*

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: MP3=FULL/6-31G*

States and conformations

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