CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-235.151704
Energy at 298.15K	-235.164141
HF Energy	-234.216465
Nuclear repulsion energy	228.374197

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3276	3103	16.59
2	A	3182	3014	4.92
3	A	3170	3002	26.05
4	A	3165	2998	34.94
5	A	3164	2997	46.94
6	A	3134	2968	45.07
7	A	3116	2952	0.23
8	A	3104	2940	1.26
9	A	3076	2913	52.88
10	A	3074	2911	44.39
11	A	3065	2903	9.40
12	A	3060	2898	3.74
13	A	1708	1617	7.76
14	A	1548	1466	11.66
15	A	1541	1460	10.00
16	A	1536	1455	2.79
17	A	1526	1445	0.94
18	A	1521	1441	1.75
19	A	1475	1397	1.97
20	A	1449	1372	6.02
21	A	1422	1347	0.30
22	A	1371	1299	0.36
23	A	1363	1290	0.57
24	A	1345	1274	0.24
25	A	1333	1263	0.79
26	A	1283	1215	0.06
27	A	1276	1208	0.12
28	A	1221	1157	0.32
29	A	1148	1087	3.89
30	A	1105	1047	0.18
31	A	1071	1014	4.52
32	A	1059	1003	1.93
33	A	1020	966	20.72
34	A	964	913	1.17
35	A	944	894	1.34
36	A	925	876	1.95
37	A	903	855	44.72
38	A	810	767	0.92
39	A	734	695	3.47
40	A	652	617	12.79
41	A	463	439	0.89
42	A	367	347	0.38
43	A	363	344	0.34
44	A	252	239	0.00
45	A	180	171	0.02
46	A	129	122	0.05
47	A	91	87	0.01
48	A	74	70	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36878.1 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 34927.2 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/6-311G*

A	B	C
0.43613	0.04208	0.04131

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.043	-0.248	-0.445
C2	2.031	-0.144	0.425
C3	0.771	0.629	0.176
C4	-0.463	-0.277	0.131
C5	-1.762	0.494	-0.085
C6	-2.986	-0.416	-0.136
H7	3.016	0.258	-1.406
H8	3.926	-0.838	-0.223
H9	2.098	-0.669	1.378
H10	0.634	1.377	0.968
H11	0.857	1.178	-0.768
H12	-0.333	-1.012	-0.672
H13	-0.531	-0.848	1.066
H14	-1.881	1.229	0.720
H15	-1.688	1.066	-1.017
H16	-3.905	0.153	-0.294
H17	-2.898	-1.142	-0.949
H18	-3.095	-0.975	0.798

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3389	2.5141	3.5538	4.8759	6.0392	1.0862	1.0846	2.0968	3.2317	2.6303	3.4692	3.9268	5.2719	4.9440	6.9613	6.0289	6.3052
C2	1.3389		1.4990	2.5150	3.8801	5.0552	2.1174	2.1195	1.0906	2.1354	2.1328	2.7471	2.7333	4.1567	4.1685	5.9865	5.2130	5.2066
C3	2.5141	1.4990		1.5317	2.5499	3.9115	2.7718	3.5024	2.2114	1.0978	1.0961	2.1522	2.1605	2.7729	2.7681	4.7232	4.2260	4.2313
C4	3.5538	2.5150	1.5317		1.5262	2.5402	3.8413	4.4391	2.8754	2.1545	2.1616	1.0965	1.0974	2.1509	2.1505	3.4944	2.8002	2.8032
C5	4.8759	3.8801	2.5499	1.5262		1.5259	4.9632	5.8438	4.2888	2.7623	2.7923	2.1579	2.1547	1.0963	1.0963	2.1796	2.1709	2.1711
C6	6.0392	5.0552	3.9115	2.5402	1.5259		6.1715	6.9251	5.3103	4.1878	4.2084	2.7709	2.7672	2.1585	2.1580	1.0928	1.0933	1.0934
H7	1.0862	2.1174	2.7718	3.8413	4.9632	6.1715		1.8517	3.0748	3.5443	2.4320	3.6564	4.4628	5.4265	4.7891	7.0103	6.0942	6.6124
H8	1.0846	2.1195	3.5024	4.4391	5.8438	6.9251	1.8517		2.4361	4.1426	3.7122	4.2865	4.6397	6.2359	5.9814	7.8936	6.8691	7.0965
H9	2.0968	1.0906	2.2114	2.8754	4.2888	5.3103	3.0748	2.4361		2.5489	3.0917	3.1988	2.6534	4.4575	4.8046	6.2854	5.5315	5.2346
H10	3.2317	2.1354	1.0978	2.1545	2.7623	4.1878	3.5443	4.1426	2.5489		1.7616	3.0553	2.5137	2.5319	3.0710	4.8676	4.7428	4.4124
H11	2.6303	2.1328	1.0961	2.1616	2.7923	4.2084	2.4320	3.7122	3.0917	1.7616		2.4952	3.0658	3.1172	2.5603	4.8942	4.4178	4.7656
H12	3.4692	2.7471	2.1522	1.0965	2.1579	2.7709	3.6564	4.2865	3.1988	3.0553	2.4952		1.7572	3.0591	2.5050	3.7759	2.5827	3.1290
H13	3.9268	2.7333	2.1605	1.0974	2.1547	2.7672	4.4628	4.6397	2.6534	2.5137	3.0658	1.7572		2.5015	3.0568	3.7731	3.1224	2.5816
H14	5.2719	4.1567	2.7729	2.1509	1.0963	2.1585	5.4265	6.2359	4.4575	2.5319	3.1172	3.0591	2.5015		1.7555	2.5061	3.0724	2.5172
H15	4.9440	4.1685	2.7681	2.1505	1.0963	2.1580	4.7891	5.9814	4.8046	3.0710	2.5603	2.5050	3.0568	1.7555		2.5037	2.5183	3.0721
H16	6.9613	5.9865	4.7232	3.4944	2.1796	1.0928	7.0103	7.8936	6.2854	4.8676	4.8942	3.7759	3.7731	2.5061	2.5037		1.7663	1.7662
H17	6.0289	5.2130	4.2260	2.8002	2.1709	1.0933	6.0942	6.8691	5.5315	4.7428	4.4178	2.5827	3.1224	3.0724	2.5183	1.7663		1.7658
H18	6.3052	5.2066	4.2313	2.8032	2.1711	1.0934	6.6124	7.0965	5.2346	4.4124	4.7656	3.1290	2.5816	2.5172	3.0721	1.7662	1.7658

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	124.625	C1	C2	H9	118.965
C2	C1	H7	121.289	C2	C1	H8	121.630
C2	C3	C4	112.159	C2	C3	H10	109.665
C2	C3	H11	109.561	C3	C2	H9	116.395
C3	C4	C5	112.998	C3	C4	H12	108.815
C3	C4	H13	109.408	C4	C3	H10	108.919
C4	C3	H11	109.571	C4	C5	C6	112.672
C4	C5	H14	109.109	C4	C5	H15	109.075
C5	C4	H12	109.636	C5	C4	H13	109.334
C5	C6	H16	111.610	C5	C6	H17	110.880
C5	C6	H18	110.893	C6	C5	H14	109.722
C6	C5	H15	109.680	H7	C1	H8	117.081
H10	C3	H11	106.819	H12	C4	H13	106.436
H14	C5	H15	106.383	H16	C6	H17	107.796
H16	C6	H18	107.785	H17	C6	H18	107.712

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=FULL/6-311G*

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/6-311G*

States and conformations

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