CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G

	hartrees
Energy at 0K	-234.628390
Energy at 298.15K	-234.640857
HF Energy	-234.079964
Nuclear repulsion energy	225.738860

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3255	3115	27.39
2	A	3165	3029	6.21
3	A	3147	3011	32.51
4	A	3139	3003	41.91
5	A	3137	3002	55.46
6	A	3098	2964	60.80
7	A	3076	2943	0.90
8	A	3064	2932	3.29
9	A	3053	2921	30.25
10	A	3043	2911	67.58
11	A	3033	2902	10.60
12	A	3024	2893	11.21
13	A	1695	1622	4.35
14	A	1583	1514	5.16
15	A	1573	1505	6.40
16	A	1571	1503	1.32
17	A	1563	1495	0.47
18	A	1554	1487	1.61
19	A	1513	1448	0.72
20	A	1484	1420	2.70
21	A	1436	1374	0.83
22	A	1407	1346	0.62
23	A	1374	1314	0.73
24	A	1365	1306	0.16
25	A	1357	1298	0.52
26	A	1331	1273	0.80
27	A	1303	1247	0.05
28	A	1245	1191	0.40
29	A	1161	1111	3.25
30	A	1095	1048	0.35
31	A	1086	1039	4.97
32	A	1044	998	0.25
33	A	1035	990	19.23
34	A	976	934	1.95
35	A	956	914	0.25
36	A	938	897	42.38
37	A	921	881	1.57
38	A	831	796	0.75
39	A	752	719	2.87
40	A	656	627	10.08
41	A	467	447	0.78
42	A	366	350	0.38
43	A	362	347	0.06
44	A	248	237	0.00
45	A	177	170	0.01
46	A	128	122	0.05
47	A	92	88	0.01
48	A	72	69	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36974.0 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 35376.7 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

A	B	C
0.43548	0.04078	0.04007

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

Geometric Data calculated at MP2/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.098	-0.209	-0.454
C2	2.060	-0.180	0.414
C3	0.782	0.611	0.210
C4	-0.475	-0.295	0.119
C5	-1.787	0.503	-0.060
C6	-3.035	-0.403	-0.158
H7	3.084	0.368	-1.380
H8	3.990	-0.805	-0.268
H9	2.113	-0.775	1.332
H10	0.646	1.327	1.040
H11	0.867	1.208	-0.715
H12	-0.350	-0.992	-0.728
H13	-0.546	-0.915	1.030
H14	-1.901	1.201	0.786
H15	-1.708	1.123	-0.970
H16	-3.951	0.192	-0.287
H17	-2.951	-1.089	-1.014
H18	-3.148	-1.009	0.753

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3529	2.5448	3.6192	4.9520	6.1431	1.0914	1.0893	2.1162	3.2561	2.6558	3.5461	3.9969	5.3400	5.0131	7.0617	6.1379	6.4109
C2	1.3529		1.5172	2.5553	3.9365	5.1328	2.1371	2.1401	1.0950	2.1591	2.1506	2.7884	2.7771	4.2120	4.2204	6.0634	5.2899	5.2847
C3	2.5448	1.5172		1.5526	2.5856	3.9670	2.8081	3.5393	2.2254	1.1043	1.1036	2.1751	2.1828	2.8071	2.8022	4.7773	4.2808	4.2853
C4	3.6192	2.5553	1.5526		1.5465	2.5776	3.9182	4.5108	2.8985	2.1764	2.1805	1.1031	1.1040	2.1724	2.1714	3.5331	2.8362	2.8381
C5	4.9520	3.9365	2.5856	1.5465		1.5457	5.0483	5.9272	4.3343	2.7945	2.8225	2.1781	2.1773	1.1029	1.1028	2.1977	2.1907	2.1909
C6	6.1431	5.1328	3.9670	2.5776	1.5457		6.2874	7.0379	5.3730	4.2404	4.2580	2.8071	2.8056	2.1797	2.1790	1.0991	1.0998	1.0999
H7	1.0914	2.1371	2.8081	3.9182	5.0483	6.2874		1.8535	3.0989	3.5665	2.4625	3.7507	4.5419	5.4988	4.8680	7.1211	6.2191	6.7288
H8	1.0893	2.1401	3.5393	4.5108	5.9272	7.0379	1.8535		2.4663	4.1760	3.7428	4.3688	4.7193	6.3123	6.0560	8.0032	6.9871	7.2134
H9	2.1162	1.0950	2.2254	2.8985	4.3343	5.3730	3.0989	2.4663		2.5796	3.1103	3.2185	2.6800	4.5078	4.8475	6.3505	5.5903	5.2981
H10	3.2561	2.1591	1.1043	2.1764	2.7945	4.2404	3.5665	4.1760	2.5796		1.7727	3.0810	2.5386	2.5630	3.1019	4.9173	4.7952	4.4644
H11	2.6558	2.1506	1.1036	2.1805	2.8225	4.2580	2.4625	3.7428	3.1103	1.7727		2.5138	3.0894	3.1486	2.5885	4.9419	4.4655	4.8149
H12	3.5461	2.7884	2.1751	1.1031	2.1781	2.8071	3.7507	4.3688	3.2185	3.0810	2.5138		1.7701	3.0830	2.5241	3.8154	2.6183	3.1649
H13	3.9969	2.7771	2.1828	1.1040	2.1773	2.8056	4.5419	4.7193	2.6800	2.5386	3.0894	1.7701		2.5246	3.0820	3.8146	3.1612	2.6183
H14	5.3400	4.2120	2.8071	2.1724	1.1029	2.1797	5.4988	6.3123	4.5078	2.5630	3.1486	3.0830	2.5246		1.7680	2.5240	3.0961	2.5377
H15	5.0131	4.2204	2.8022	2.1714	1.1028	2.1790	4.8680	6.0560	4.8475	3.1019	2.5885	2.5241	3.0820	1.7680		2.5225	2.5374	3.0957
H16	7.0617	6.0634	4.7773	3.5331	2.1977	1.0991	7.1211	8.0032	6.3505	4.9173	4.9419	3.8154	3.8146	2.5240	2.5225		1.7797	1.7797
H17	6.1379	5.2899	4.2808	2.8362	2.1907	1.0998	6.2191	6.9871	5.5903	4.7952	4.4655	2.6183	3.1612	3.0961	2.5374	1.7797		1.7792
H18	6.4109	5.2847	4.2853	2.8381	2.1909	1.0999	6.7288	7.2134	5.2981	4.4644	4.8149	3.1649	2.6183	2.5377	3.0957	1.7797	1.7792

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	124.810	C1	C2	H9	119.275
C2	C1	H7	121.558	C2	C1	H8	122.028
C2	C3	C4	112.682	C2	C3	H10	109.897
C2	C3	H11	109.270	C3	C2	H9	115.906
C3	C4	C5	113.085	C3	C4	H12	108.795
C3	C4	H13	109.336	C4	C3	H10	108.827
C4	C3	H11	109.179	C4	C5	C6	112.933
C4	C5	H14	109.005	C4	C5	H15	108.939
C5	C4	H12	109.446	C5	C4	H13	109.326
C5	C6	H16	111.266	C5	C6	H17	110.675
C5	C6	H18	110.683	C6	C5	H14	109.630
C6	C5	H15	109.579	H7	C1	H8	116.414
H10	C3	H11	106.811	H12	C4	H13	106.649
H14	C5	H15	106.550	H16	C6	H17	108.068
H16	C6	H18	108.063	H17	C6	H18	107.964

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

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