CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-235.580546
Energy at 298.15K	-235.592941
HF Energy	-235.297062
Nuclear repulsion energy	227.706221

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3273	3117	18.71
2	A	3184	3032	4.83
3	A	3170	3019	27.08
4	A	3146	2996	41.87
5	A	3143	2993	60.48
6	A	3112	2964	53.96
7	A	3094	2947	2.08
8	A	3082	2935	4.50
9	A	3067	2921	40.63
10	A	3059	2913	73.59
11	A	3050	2905	4.27
12	A	3044	2899	9.84
13	A	1713	1632	14.67
14	A	1535	1462	7.10
15	A	1526	1453	7.93
16	A	1523	1450	1.80
17	A	1513	1441	0.65
18	A	1507	1435	2.26
19	A	1475	1405	0.82
20	A	1438	1370	2.80
21	A	1418	1351	0.73
22	A	1371	1306	0.39
23	A	1346	1282	0.74
24	A	1334	1271	0.13
25	A	1326	1262	0.51
26	A	1286	1224	3.01
27	A	1263	1203	0.10
28	A	1213	1155	0.29
29	A	1139	1085	2.52
30	A	1082	1030	0.18
31	A	1060	1010	6.35
32	A	1039	989	1.49
33	A	1030	981	16.91
34	A	953	908	1.47
35	A	938	893	29.94
36	A	936	891	18.46
37	A	913	870	1.29
38	A	807	769	1.08
39	A	743	708	2.08
40	A	651	620	12.91
41	A	460	438	1.02
42	A	360	343	0.21
43	A	358	341	0.48
44	A	247	235	0.00
45	A	177	168	0.06
46	A	127	121	0.07
47	A	89	85	0.03
48	A	75	71	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36695.3 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 34948.6 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/6-31+G**

A	B	C
0.45172	0.04140	0.04066

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.085	-0.170	-0.442
C2	2.037	-0.211	0.390
C3	0.774	0.585	0.228
C4	-0.474	-0.300	0.087
C5	-1.772	0.502	-0.030
C6	-3.012	-0.384	-0.169
H7	3.091	0.475	-1.315
H8	3.968	-0.776	-0.274
H9	2.077	-0.874	1.252
H10	0.643	1.237	1.102
H11	0.862	1.240	-0.645
H12	-0.359	-0.942	-0.794
H13	-0.541	-0.972	0.951
H14	-1.878	1.145	0.851
H15	-1.704	1.173	-0.894
H16	-3.922	0.214	-0.253
H17	-2.944	-1.016	-1.059
H18	-3.122	-1.041	0.698

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3385	2.5225	3.6010	4.9211	6.1068	1.0852	1.0834	2.0933	3.2137	2.6405	3.5469	3.9668	5.2951	4.9942	7.0205	6.1200	6.3715
C2	1.3385		1.5019	2.5312	3.8982	5.0826	2.1175	2.1181	1.0889	2.1326	2.1345	2.7704	2.7463	4.1692	4.1901	6.0089	5.2499	5.2352
C3	2.5225	1.5019		1.5363	2.5603	3.9274	2.7858	3.5080	2.2081	1.0976	1.0954	2.1582	2.1621	2.7810	2.7826	4.7348	4.2476	4.2479
C4	3.6010	2.5312	1.5363		1.5303	2.5517	3.9079	4.4818	2.8629	2.1540	2.1665	1.0959	1.0969	2.1549	2.1549	3.5026	2.8153	2.8171
C5	4.9211	3.8982	2.5603	1.5303		1.5295	5.0295	5.8854	4.2843	2.7665	2.8041	2.1600	2.1567	1.0961	1.0960	2.1804	2.1759	2.1759
C6	6.1068	5.0826	3.9274	2.5517	1.5295		6.2678	6.9910	5.3061	4.1946	4.2273	2.7822	2.7757	2.1589	2.1586	1.0926	1.0934	1.0934
H7	1.0852	2.1175	2.7858	3.9079	5.0295	6.2678		1.8484	3.0717	3.5227	2.4493	3.7648	4.5184	5.4614	4.8629	7.0973	6.2216	6.7045
H8	1.0834	2.1181	3.5080	4.4818	5.8854	6.9910	1.8484		2.4317	4.1230	3.7210	4.3605	4.6764	6.2554	6.0287	7.9516	6.9605	7.1613
H9	2.0933	1.0889	2.2081	2.8629	4.2843	5.3061	3.0717	2.4317		2.5568	3.0895	3.1818	2.6371	4.4590	4.8053	6.2800	5.5293	5.2317
H10	3.2137	2.1326	1.0976	2.1540	2.7665	4.1946	3.5227	4.1230	2.5568		1.7601	3.0566	2.5105	2.5351	3.0810	4.8700	4.7548	4.4193
H11	2.6405	2.1345	1.0954	2.1665	2.8041	4.2273	2.4493	3.7210	3.0895	1.7601		2.5046	3.0676	3.1236	2.5788	4.9087	4.4442	4.7838
H12	3.5469	2.7704	2.1582	1.0959	2.1600	2.7822	3.7648	4.3605	3.1818	3.0566	2.5046		1.7554	3.0610	2.5080	3.7853	2.6004	3.1425
H13	3.9668	2.7463	2.1621	1.0969	2.1567	2.7757	4.5184	4.6764	2.6371	2.5105	3.0676	1.7554		2.5058	3.0590	3.7800	3.1333	2.5948
H14	5.2951	4.1692	2.7810	2.1549	1.0961	2.1589	5.4614	6.2554	4.4590	2.5351	3.1236	3.0610	2.5058		1.7540	2.5021	3.0743	2.5200
H15	4.9942	4.1901	2.7826	2.1549	1.0960	2.1586	4.8629	6.0287	4.8053	3.0810	2.5788	2.5080	3.0590	1.7540		2.5003	2.5212	3.0739
H16	7.0205	6.0089	4.7348	3.5026	2.1804	1.0926	7.0973	7.9516	6.2800	4.8700	4.9087	3.7853	3.7800	2.5021	2.5003		1.7660	1.7660
H17	6.1200	5.2499	4.2476	2.8153	2.1759	1.0934	6.2216	6.9605	5.5293	4.7548	4.4442	2.6004	3.1333	3.0743	2.5212	1.7660		1.7654
H18	6.3715	5.2352	4.2479	2.8171	2.1759	1.0934	6.7045	7.1613	5.2317	4.4193	4.7838	3.1425	2.5948	2.5200	3.0739	1.7660	1.7654

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	125.168	C1	C2	H9	118.816
C2	C1	H7	121.426	C2	C1	H8	121.633
C2	C3	C4	112.832	C2	C3	H10	109.254
C2	C3	H11	109.540	C3	C2	H9	116.012
C3	C4	C5	113.212	C3	C4	H12	109.001
C3	C4	H13	109.247	C4	C3	H10	108.580
C4	C3	H11	109.683	C4	C5	C6	113.008
C4	C5	H14	109.148	C4	C5	H15	109.154
C5	C4	H12	109.553	C5	C4	H13	109.243
C5	C6	H16	111.425	C5	C6	H17	111.017
C5	C6	H18	111.010	C6	C5	H14	109.516
C6	C5	H15	109.495	H7	C1	H8	116.941
H10	C3	H11	106.763	H12	C4	H13	106.354
H14	C5	H15	106.297	H16	C6	H17	107.783
H16	C6	H18	107.779	H17	C6	H18	107.660

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.401
2	C	0.151
3	C	-0.350
4	C	-0.307
5	C	-0.141
6	C	-0.566
7	H	0.129
8	H	0.136
9	H	0.127
10	H	0.142
11	H	0.132
12	H	0.140
13	H	0.130
14	H	0.131
15	H	0.132
16	H	0.139
17	H	0.138
18	H	0.137

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	13.546	-0.181	-0.935
y	-0.181	9.330	-0.162
z	-0.935	-0.162	9.542

<r²> (average value of r²) Å²

<r²>	286.474
(<r²>)^1/2	16.926

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

using model chemistry: B2PLYP/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C6H12 (hex-1-ene)

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

States and conformations

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