CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-31+G**

	hartrees
Energy at 0K	-235.589777
Energy at 298.15K	-235.602182
HF Energy	-235.297087
Nuclear repulsion energy	227.796347

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 B2PLYP=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3273	3113	18.61
2	A	3184	3028	4.78
3	A	3171	3016	27.05
4	A	3147	2993	41.70
5	A	3143	2989	60.19
6	A	3113	2960	53.86
7	A	3095	2943	2.09
8	A	3082	2931	4.32
9	A	3068	2918	40.60
10	A	3059	2909	73.75
11	A	3051	2901	4.42
12	A	3045	2896	9.48
13	A	1714	1630	14.72
14	A	1535	1460	7.17
15	A	1526	1451	7.99
16	A	1523	1449	1.82
17	A	1514	1440	0.65
18	A	1507	1433	2.26
19	A	1476	1403	0.83
20	A	1439	1368	2.86
21	A	1419	1349	0.72
22	A	1372	1305	0.39
23	A	1346	1280	0.73
24	A	1335	1269	0.13
25	A	1326	1261	0.52
26	A	1286	1223	2.89
27	A	1264	1202	0.10
28	A	1213	1154	0.29
29	A	1140	1084	2.55
30	A	1082	1029	0.18
31	A	1061	1009	6.38
32	A	1039	988	1.51
33	A	1031	980	16.77
34	A	954	907	1.55
35	A	938	892	33.33
36	A	936	890	15.10
37	A	914	869	1.30
38	A	808	769	1.09
39	A	744	707	2.09
40	A	652	620	12.95
41	A	461	438	1.02
42	A	361	343	0.22
43	A	358	341	0.48
44	A	248	236	0.00
45	A	177	168	0.06
46	A	127	121	0.07
47	A	90	86	0.02
48	A	75	72	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36711.2 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 34912.4 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 B2PLYP=FULL/6-31+G**

A	B	C
0.45139	0.04145	0.04070

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

Geometric Data calculated at B2PLYP=FULL/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.083	-0.172	-0.442
C2	2.036	-0.209	0.391
C3	0.773	0.586	0.227
C4	-0.474	-0.299	0.087
C5	-1.771	0.502	-0.032
C6	-3.010	-0.385	-0.168
H7	3.087	0.469	-1.317
H8	3.965	-0.778	-0.273
H9	2.077	-0.869	1.255
H10	0.642	1.240	1.098
H11	0.862	1.239	-0.647
H12	-0.357	-0.943	-0.792
H13	-0.541	-0.969	0.953
H14	-1.878	1.148	0.847
H15	-1.703	1.170	-0.898
H16	-3.920	0.212	-0.254
H17	-2.942	-1.020	-1.055
H18	-3.120	-1.039	0.701

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3381	2.5214	3.5982	4.9181	6.1026	1.0849	1.0831	2.0927	3.2135	2.6391	3.5431	3.9639	5.2926	4.9916	7.0163	6.1150	6.3668
C2	1.3381		1.5014	2.5298	3.8965	5.0797	2.1167	2.1174	1.0886	2.1321	2.1338	2.7688	2.7448	4.1675	4.1887	6.0060	5.2467	5.2319
C3	2.5214	1.5014		1.5358	2.5593	3.9256	2.7841	3.5067	2.2078	1.0973	1.0950	2.1575	2.1613	2.7797	2.7820	4.7329	4.2457	4.2455
C4	3.5982	2.5298	1.5358		1.5297	2.5502	3.9040	4.4788	2.8626	2.1533	2.1659	1.0957	1.0966	2.1543	2.1542	3.5009	2.8135	2.8155
C5	4.9181	3.8965	2.5593	1.5297		1.5290	5.0255	5.8822	4.2833	2.7655	2.8033	2.1593	2.1561	1.0958	1.0957	2.1795	2.1752	2.1751
C6	6.1026	5.0797	3.9256	2.5502	1.5290		6.2625	6.9864	5.3040	4.1927	4.2260	2.7811	2.7738	2.1584	2.1581	1.0922	1.0931	1.0931
H7	1.0849	2.1167	2.7841	3.9040	5.0255	6.2625		1.8482	3.0707	3.5224	2.4474	3.7595	4.5146	5.4580	4.8591	7.0921	6.2155	6.6988
H8	1.0831	2.1174	3.5067	4.4788	5.8822	6.9864	1.8482		2.4309	4.1226	3.7194	4.3565	4.6733	6.2527	6.0258	7.9470	6.9550	7.1563
H9	2.0927	1.0886	2.2078	2.8626	4.2833	5.3040	3.0707	2.4309		2.5560	3.0887	3.1816	2.6368	4.4579	4.8045	6.2779	5.5270	5.2292
H10	3.2135	2.1321	1.0973	2.1533	2.7655	4.1927	3.5224	4.1226	2.5560		1.7597	3.0557	2.5097	2.5339	3.0806	4.8681	4.7527	4.4166
H11	2.6391	2.1338	1.0950	2.1659	2.8033	4.2260	2.4474	3.7194	3.0887	1.7597		2.5038	3.0667	3.1223	2.5786	4.9074	4.4430	4.7820
H12	3.5431	2.7688	2.1575	1.0957	2.1593	2.7811	3.7595	4.3565	3.1816	3.0557	2.5038		1.7549	3.0602	2.5070	3.7837	2.5988	3.1414
H13	3.9639	2.7448	2.1613	1.0966	2.1561	2.7738	4.5146	4.6733	2.6368	2.5097	3.0667	1.7549		2.5055	3.0582	3.7779	3.1308	2.5927
H14	5.2926	4.1675	2.7797	2.1543	1.0958	2.1584	5.4580	6.2527	4.4579	2.5339	3.1223	3.0602	2.5055		1.7536	2.5015	3.0734	2.5192
H15	4.9916	4.1887	2.7820	2.1542	1.0957	2.1581	4.8591	6.0258	4.8045	3.0806	2.5786	2.5070	3.0582	1.7536		2.4996	2.5207	3.0731
H16	7.0163	6.0060	4.7329	3.5009	2.1795	1.0922	7.0921	7.9470	6.2779	4.8681	4.9074	3.7837	3.7779	2.5015	2.4996		1.7656	1.7656
H17	6.1150	5.2467	4.2457	2.8135	2.1752	1.0931	6.2155	6.9550	5.5270	4.7527	4.4430	2.5988	3.1308	3.0734	2.5207	1.7656		1.7649
H18	6.3668	5.2319	4.2455	2.8155	2.1751	1.0931	6.6988	7.1563	5.2292	4.4166	4.7820	3.1414	2.5927	2.5192	3.0731	1.7656	1.7649

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	125.143	C1	C2	H9	118.814
C2	C1	H7	121.406	C2	C1	H8	121.628
C2	C3	C4	112.797	C2	C3	H10	109.275
C2	C3	H11	109.536	C3	C2	H9	116.040
C3	C4	C5	113.207	C3	C4	H12	109.002
C3	C4	H13	109.244	C4	C3	H10	108.586
C4	C3	H11	109.690	C4	C5	C6	112.971
C4	C5	H14	109.155	C4	C5	H15	109.159
C5	C4	H12	109.559	C5	C4	H13	109.247
C5	C6	H16	111.418	C5	C6	H17	111.015
C5	C6	H18	111.007	C6	C5	H14	109.527
C6	C5	H15	109.511	H7	C1	H8	116.966
H10	C3	H11	106.772	H12	C4	H13	106.353
H14	C5	H15	106.298	H16	C6	H17	107.788
H16	C6	H18	107.785	H17	C6	H18	107.661

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP=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: B2PLYP=FULL/6-31+G**

States and conformations

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