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	-235.050389
Energy at 298.15K	-235.062877
HF Energy	-234.194037
Nuclear repulsion energy	228.587684

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	3336	3124	16.55
2	A	3238	3033	4.69
3	A	3224	3019	22.95
4	A	3220	3016	32.10
5	A	3218	3014	40.95
6	A	3179	2977	52.56
7	A	3162	2962	0.60
8	A	3151	2951	1.40
9	A	3124	2925	31.72
10	A	3117	2920	53.35
11	A	3108	2910	10.09
12	A	3101	2904	7.18
13	A	1737	1627	4.77
14	A	1568	1468	3.23
15	A	1560	1461	5.45
16	A	1555	1456	1.00
17	A	1544	1446	0.39
18	A	1536	1438	1.67
19	A	1499	1404	0.72
20	A	1465	1372	1.59
21	A	1444	1352	0.61
22	A	1391	1303	0.76
23	A	1369	1282	0.50
24	A	1353	1267	0.13
25	A	1347	1262	0.73
26	A	1299	1216	3.46
27	A	1287	1205	0.09
28	A	1233	1155	0.26
29	A	1160	1086	2.17
30	A	1112	1041	0.19
31	A	1077	1009	3.52
32	A	1065	997	1.62
33	A	1043	976	13.83
34	A	971	909	0.92
35	A	949	889	0.91
36	A	933	873	1.19
37	A	929	870	33.07
38	A	817	765	0.58
39	A	750	702	2.31
40	A	657	615	8.37
41	A	464	434	0.94
42	A	365	342	0.14
43	A	363	340	0.33
44	A	260	244	0.00
45	A	179	168	0.02
46	A	131	123	0.04
47	A	95	89	0.01
48	A	75	70	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37379.8 cm^-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 35006.2 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 MP2/6-31G**

A	B	C
0.44109	0.04202	0.04128

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	3.049	-0.224	-0.449
C2	2.031	-0.165	0.417
C3	0.771	0.615	0.196
C4	-0.466	-0.284	0.121
C5	-1.762	0.496	-0.070
C6	-2.988	-0.407	-0.148
H7	3.024	0.325	-1.382
H8	3.931	-0.816	-0.251
H9	2.091	-0.732	1.342
H10	0.634	1.336	1.008
H11	0.858	1.193	-0.728
H12	-0.340	-0.993	-0.702
H13	-0.535	-0.881	1.036
H14	-1.879	1.205	0.755
H15	-1.688	1.095	-0.982
H16	-3.901	0.171	-0.285
H17	-2.903	-1.104	-0.982
H18	-3.096	-0.992	0.765

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3380	2.5112	3.5608	4.8793	6.0470	1.0823	1.0807	2.0941	3.2225	2.6238	3.4837	3.9341	5.2697	4.9458	6.9630	6.0399	6.3107
C2	1.3380		1.4984	2.5167	3.8812	5.0564	2.1125	2.1162	1.0864	2.1337	2.1292	2.7489	2.7343	4.1566	4.1687	5.9830	5.2136	5.2050
C3	2.5112	1.4984		1.5309	2.5502	3.9108	2.7651	3.4969	2.2071	1.0948	1.0933	2.1505	2.1564	2.7718	2.7687	4.7181	4.2239	4.2268
C4	3.5608	2.5167	1.5309		1.5254	2.5397	3.8479	4.4439	2.8681	2.1496	2.1579	1.0935	1.0944	2.1480	2.1478	3.4894	2.7983	2.7994
C5	4.8793	3.8812	2.5502	1.5254		1.5245	4.9655	5.8450	4.2836	2.7591	2.7904	2.1541	2.1511	1.0933	1.0932	2.1742	2.1662	2.1663
C6	6.0470	5.0564	3.9108	2.5397	1.5245		6.1807	6.9315	5.3028	4.1829	4.2060	2.7684	2.7651	2.1543	2.1539	1.0895	1.0901	1.0902
H7	1.0823	2.1125	2.7651	3.8479	4.9655	6.1807		1.8449	3.0672	3.5273	2.4229	3.6760	4.4679	5.4197	4.7913	7.0129	6.1098	6.6182
H8	1.0807	2.1162	3.4969	4.4439	5.8450	6.9315	1.8449		2.4349	4.1326	3.7020	4.2978	4.6473	6.2324	5.9798	7.8939	6.8788	7.1021
H9	2.0941	1.0864	2.2071	2.8681	4.2836	5.3028	3.0672	2.4349		2.5512	3.0844	3.1862	2.6473	4.4559	4.7979	6.2745	5.5206	5.2254
H10	3.2225	2.1337	1.0948	2.1496	2.7591	4.1829	3.5273	4.1326	2.5512		1.7567	3.0490	2.5066	2.5297	3.0684	4.8584	4.7357	4.4044
H11	2.6238	2.1292	1.0933	2.1579	2.7904	4.2060	2.4229	3.7020	3.0844	1.7567		2.4930	3.0586	3.1129	2.5610	4.8880	4.4145	4.7587
H12	3.4837	2.7489	2.1505	1.0935	2.1541	2.7684	3.6760	4.2978	3.1862	3.0490	2.4930		1.7520	3.0526	2.5011	3.7700	2.5810	3.1225
H13	3.9341	2.7343	2.1564	1.0944	2.1511	2.7651	4.4679	4.6473	2.6473	2.5066	3.0586	1.7520		2.4974	3.0506	3.7667	3.1194	2.5783
H14	5.2697	4.1566	2.7718	2.1480	1.0933	2.1543	5.4197	6.2324	4.4559	2.5297	3.1129	3.0526	2.4974		1.7502	2.4979	3.0646	2.5118
H15	4.9458	4.1687	2.7687	2.1478	1.0932	2.1539	4.7913	5.9798	4.7979	3.0684	2.5610	2.5011	3.0506	1.7502		2.4969	2.5116	3.0644
H16	6.9630	5.9830	4.7181	3.4894	2.1742	1.0895	7.0129	7.8939	6.2745	4.8584	4.8880	3.7700	3.7667	2.4979	2.4969		1.7625	1.7625
H17	6.0399	5.2136	4.2239	2.7983	2.1662	1.0901	6.1098	6.8788	5.5206	4.7357	4.4145	2.5810	3.1194	3.0646	2.5116	1.7625		1.7613
H18	6.3107	5.2050	4.2268	2.7994	2.1663	1.0902	6.6182	7.1021	5.2254	4.4044	4.7587	3.1225	2.5783	2.5118	3.0644	1.7625	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	124.496	C1	C2	H9	119.123
C2	C1	H7	121.223	C2	C1	H8	121.712
C2	C3	C4	112.359	C2	C3	H10	109.753
C2	C3	H11	109.492	C3	C2	H9	116.367
C3	C4	C5	113.110	C3	C4	H12	108.917
C3	C4	H13	109.324	C4	C3	H10	108.769
C4	C3	H11	109.507	C4	C5	C6	112.765
C4	C5	H14	109.115	C4	C5	H15	109.096
C5	C4	H12	109.575	C5	C4	H13	109.291
C5	C6	H16	111.476	C5	C6	H17	110.799
C5	C6	H18	110.806	C6	C5	H14	109.670
C6	C5	H15	109.637	H7	C1	H8	117.065
H10	C3	H11	106.802	H12	C4	H13	106.403
H14	C5	H15	106.350	H16	C6	H17	107.927
H16	C6	H18	107.919	H17	C6	H18	107.767

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)