CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-235.092792
Energy at 298.15K	-235.105269
HF Energy	-234.198785
Nuclear repulsion energy	228.660072

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=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3330	3127	15.61
2	A	3231	3035	4.59
3	A	3218	3022	23.37
4	A	3210	3015	34.39
5	A	3208	3013	44.98
6	A	3171	2978	52.48
7	A	3155	2963	0.37
8	A	3142	2951	1.03
9	A	3113	2924	35.80
10	A	3108	2919	64.35
11	A	3098	2910	13.32
12	A	3093	2905	4.11
13	A	1721	1617	9.77
14	A	1553	1459	6.89
15	A	1546	1452	7.94
16	A	1542	1448	1.90
17	A	1532	1439	0.76
18	A	1525	1433	2.17
19	A	1492	1401	0.84
20	A	1457	1368	3.33
21	A	1436	1348	0.50
22	A	1384	1299	0.36
23	A	1357	1275	0.78
24	A	1344	1263	0.17
25	A	1338	1257	0.56
26	A	1295	1216	1.56
27	A	1278	1200	0.15
28	A	1228	1153	0.24
29	A	1156	1085	2.70
30	A	1110	1043	0.21
31	A	1072	1007	3.75
32	A	1061	997	2.35
33	A	1031	968	22.17
34	A	968	909	0.77
35	A	947	890	0.89
36	A	929	873	1.01
37	A	926	870	45.35
38	A	817	767	0.89
39	A	749	703	1.74
40	A	656	616	13.07
41	A	464	436	0.87
42	A	365	343	0.08
43	A	364	341	0.69
44	A	254	239	0.00
45	A	179	168	0.05
46	A	131	123	0.08
47	A	93	88	0.02
48	A	77	72	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37226.2 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 34962.8 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=FULL/6-31+G**

A	B	C
0.44167	0.04205	0.04130

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.050	-0.221	-0.449
C2	2.028	-0.168	0.416
C3	0.770	0.614	0.198
C4	-0.466	-0.283	0.118
C5	-1.762	0.497	-0.068
C6	-2.986	-0.406	-0.149
H7	3.028	0.336	-1.377
H8	3.930	-0.816	-0.250
H9	2.088	-0.743	1.336
H10	0.634	1.328	1.016
H11	0.860	1.196	-0.722
H12	-0.341	-0.986	-0.710
H13	-0.536	-0.885	1.030
H14	-1.878	1.201	0.760
H15	-1.689	1.098	-0.978
H16	-3.900	0.171	-0.284
H17	-2.901	-1.100	-0.985
H18	-3.093	-0.995	0.763

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3405	2.5126	3.5623	4.8800	6.0467	1.0822	1.0804	2.0944	3.2223	2.6231	3.4859	3.9351	5.2692	4.9471	6.9630	6.0390	6.3089
C2	1.3405		1.4970	2.5144	3.8780	5.0514	2.1143	2.1168	1.0862	2.1310	2.1268	2.7472	2.7314	4.1526	4.1665	5.9785	5.2076	5.1983
C3	2.5126	1.4970		1.5298	2.5486	3.9080	2.7667	3.4968	2.2073	1.0943	1.0928	2.1491	2.1547	2.7696	2.7683	4.7157	4.2202	4.2224
C4	3.5623	2.5144	1.5298		1.5241	2.5371	3.8504	4.4433	2.8667	2.1477	2.1573	1.0933	1.0941	2.1464	2.1459	3.4869	2.7945	2.7964
C5	4.8800	3.8780	2.5486	1.5241		1.5240	4.9677	5.8439	4.2813	2.7577	2.7908	2.1522	2.1491	1.0929	1.0928	2.1736	2.1652	2.1652
C6	6.0467	5.0514	3.9080	2.5371	1.5240		6.1828	6.9289	5.2976	4.1796	4.2059	2.7659	2.7608	2.1535	2.1531	1.0892	1.0898	1.0899
H7	1.0822	2.1143	2.7667	3.8504	4.9677	6.1828		1.8464	3.0674	3.5274	2.4227	3.6792	4.4697	5.4201	4.7940	7.0152	6.1120	6.6187
H8	1.0804	2.1168	3.4968	4.4433	5.8439	6.9289	1.8464		2.4321	4.1304	3.7008	4.2986	4.6457	6.2298	5.9798	7.8917	6.8756	7.0974
H9	2.0944	1.0862	2.2073	2.8667	4.2813	5.2976	3.0674	2.4321		2.5500	3.0832	3.1852	2.6452	4.4533	4.7965	6.2699	5.5136	5.2183
H10	3.2223	2.1310	1.0943	2.1477	2.7577	4.1796	3.5274	4.1304	2.5500		1.7582	3.0469	2.5026	2.5276	3.0699	4.8562	4.7317	4.3984
H11	2.6231	2.1268	1.0928	2.1573	2.7908	4.2059	2.4227	3.7008	3.0832	1.7582		2.4906	3.0573	3.1130	2.5629	4.8885	4.4136	4.7569
H12	3.4859	2.7472	2.1491	1.0933	2.1522	2.7659	3.6792	4.2986	3.1852	3.0469	2.4906		1.7535	3.0505	2.4963	3.7667	2.5770	3.1214
H13	3.9351	2.7314	2.1547	1.0941	2.1491	2.7608	4.4697	4.6457	2.6452	2.5026	3.0573	1.7535		2.4944	3.0483	3.7626	3.1140	2.5733
H14	5.2692	4.1526	2.7696	2.1464	1.0929	2.1535	5.4201	6.2298	4.4533	2.5276	3.1130	3.0505	2.4944		1.7518	2.4979	3.0634	2.5092
H15	4.9471	4.1665	2.7683	2.1459	1.0928	2.1531	4.7940	5.9798	4.7965	3.0699	2.5629	2.4963	3.0483	1.7518		2.4964	2.5099	3.0631
H16	6.9630	5.9785	4.7157	3.4869	2.1736	1.0892	7.0152	7.8917	6.2699	4.8562	4.8885	3.7667	3.7626	2.4979	2.4964		1.7623	1.7622
H17	6.0390	5.2076	4.2202	2.7945	2.1652	1.0898	6.1120	6.8756	5.5136	4.7317	4.4136	2.5770	3.1140	3.0634	2.5099	1.7623		1.7613
H18	6.3089	5.1983	4.2224	2.7964	2.1652	1.0899	6.6187	7.0974	5.2183	4.3984	4.7569	3.1214	2.5733	2.5092	3.0631	1.7622	1.7613

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	124.535	C1	C2	H9	118.952
C2	C1	H7	121.180	C2	C1	H8	121.566
C2	C3	C4	112.335	C2	C3	H10	109.661
C2	C3	H11	109.420	C3	C2	H9	116.500
C3	C4	C5	113.132	C3	C4	H12	108.889
C3	C4	H13	109.281	C4	C3	H10	108.723
C4	C3	H11	109.559	C4	C5	C6	112.683
C4	C5	H14	109.087	C4	C5	H15	109.052
C5	C4	H12	109.518	C5	C4	H13	109.234
C5	C6	H16	111.478	C5	C6	H17	110.764
C5	C6	H18	110.767	C6	C5	H14	109.658
C6	C5	H15	109.631	H7	C1	H8	117.254
H10	C3	H11	106.996	H12	C4	H13	106.575
H14	C5	H15	106.540	H16	C6	H17	107.945
H16	C6	H18	107.937	H17	C6	H18	107.808

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

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