CCCBDB calculation results Page

using model chemistry: HF/3-21G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at HF/3-21G*

Rotational Constants (cm^-1) from geometry optimized at HF/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-232.884949
Energy at 298.15K	-232.897549
HF Energy	-232.884949
Nuclear repulsion energy	227.003568

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 HF/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3309	2986	47.69
2	A	3297	2976	7.93
3	A	3261	2943	65.89
4	A	3255	2938	17.01
5	A	3252	2936	46.07
6	A	3235	2920	0.36
7	A	3226	2912	29.25
8	A	3220	2907	7.23
9	A	3202	2890	19.98
10	A	3192	2881	43.58
11	A	3185	2875	13.61
12	A	3184	2874	36.07
13	A	1886	1703	0.28
14	A	1675	1512	6.85
15	A	1673	1510	7.11
16	A	1666	1504	10.03
17	A	1661	1499	2.32
18	A	1657	1496	7.94
19	A	1648	1488	2.78
20	A	1579	1426	3.73
21	A	1573	1420	4.89
22	A	1512	1364	0.98
23	A	1493	1348	0.52
24	A	1482	1338	0.36
25	A	1458	1316	0.17
26	A	1443	1303	1.40
27	A	1388	1253	0.01
28	A	1285	1160	0.04
29	A	1224	1105	1.50
30	A	1210	1092	0.38
31	A	1173	1059	7.83
32	A	1128	1018	47.66
33	A	1108	1000	4.61
34	A	1055	953	0.21
35	A	1012	913	1.87
36	A	987	891	1.30
37	A	936	845	2.01
38	A	877	791	1.62
39	A	812	733	3.30
40	A	587	530	0.23
41	A	417	377	1.50
42	A	338	305	0.64
43	A	314	283	1.39
44	A	257	232	0.03
45	A	206	186	0.86
46	A	156	141	0.38
47	A	98	88	0.02
48	A	78	71	0.19

Unscaled Zero Point Vibrational Energy (zpe) 38935.1 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 35142.8 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 HF/3-21G*

A	B	C
0.48638	0.04055	0.04008

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

Geometric Data calculated at HF/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.168	0.244	-0.148
C2	1.778	-0.333	-0.267
C3	0.749	0.027	0.472
C4	-0.646	-0.534	0.342
C5	-1.656	0.543	-0.116
C6	-3.089	-0.015	-0.211
H7	3.213	1.002	0.625
H8	3.888	-0.532	0.093
H9	3.479	0.696	-1.086
H10	1.649	-1.094	-1.018
H11	0.875	0.789	1.224
H12	-0.972	-0.931	1.300
H13	-0.651	-1.355	-0.369
H14	-1.344	0.927	-1.081
H15	-1.635	1.373	0.583
H16	-3.784	0.752	-0.535
H17	-3.133	-0.834	-0.922
H18	-3.419	-0.386	0.753

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5101	2.5068	3.9236	4.8336	6.2626	1.0836	1.0861	1.0861	2.2032	2.7273	4.5409	4.1461	4.6577	4.9879	6.9815	6.4394	6.6783
C2	1.5101		1.3167	2.5071	3.5469	4.8771	2.1533	2.1502	2.1503	1.0772	2.0727	3.2208	2.6367	3.4632	3.9088	5.6729	4.9795	5.2960
C3	2.5068	1.3167		1.5096	2.5295	3.8986	2.6540	3.2109	3.2137	2.0709	1.0779	2.1368	2.1393	2.7575	2.7400	4.7001	4.2139	4.1979
C4	3.9236	2.5071	1.5096		1.5463	2.5578	4.1632	4.5410	4.5352	2.7260	2.2010	1.0873	1.0852	2.1556	2.1619	3.5029	2.8058	2.8071
C5	4.8336	3.5469	2.5295	1.5463		1.5405	4.9465	5.6515	5.2281	3.7972	2.8749	2.1561	2.1623	1.0844	1.0856	2.1789	2.1740	2.1742
C6	6.2626	4.8771	3.8986	2.5578	1.5405		6.4378	7.0027	6.6638	4.9259	4.2919	2.7578	2.7861	2.1652	2.1614	1.0844	1.0850	1.0850
H7	1.0836	2.1533	2.6540	4.1632	4.9465	6.4378		1.7584	1.7585	3.0883	2.4226	4.6589	4.6335	4.8664	4.8623	7.0970	6.7849	6.7768
H8	1.0861	2.1502	3.2109	4.5410	5.6515	7.0027	1.7584		1.7510	2.5619	3.4789	5.0235	4.6360	5.5571	5.8630	7.8043	7.1007	7.3382
H9	1.0861	2.1503	3.2137	4.5352	5.2281	6.6638	1.7585	1.7510		2.5604	3.4821	5.3058	4.6663	4.8284	5.4220	7.2843	6.7887	7.2204
H10	2.2032	1.0772	2.0709	2.7260	3.7972	4.9259	3.0883	2.5619	2.5604		3.0287	3.5030	2.4043	3.6118	4.4087	5.7586	4.7905	5.4153
H11	2.7273	2.0727	1.0779	2.2010	2.8749	4.2919	2.4226	3.4789	3.4821	3.0287		2.5255	3.0761	3.2029	2.6556	4.9805	4.8277	4.4769
H12	4.5409	3.2208	2.1368	1.0873	2.1561	2.7578	4.6589	5.0235	5.3058	3.5030	2.5255		1.7514	3.0434	2.5027	3.7562	3.1014	2.5660
H13	4.1461	2.6367	2.1393	1.0852	2.1623	2.7861	4.6335	4.6360	4.6663	2.4043	3.0761	1.7514		2.4883	3.0519	3.7790	2.5959	3.1398
H14	4.6577	3.4632	2.7575	2.1556	1.0844	2.1652	4.8664	5.5571	4.8284	3.6118	3.2029	3.0434	2.4883		1.7480	2.5069	2.5150	3.0652
H15	4.9879	3.9088	2.7400	2.1619	1.0856	2.1614	4.8623	5.8630	5.4220	4.4087	2.6556	2.5027	3.0519	1.7480		2.5012	3.0626	2.5112
H16	6.9815	5.6729	4.7001	3.5029	2.1789	1.0844	7.0970	7.8043	7.2843	5.7586	4.9805	3.7562	3.7790	2.5069	2.5012		1.7568	1.7571
H17	6.4394	4.9795	4.2139	2.8058	2.1740	1.0850	6.7849	7.1007	6.7887	4.7905	4.8277	3.1014	2.5959	2.5150	3.0626	1.7568		1.7573
H18	6.6783	5.2960	4.1979	2.8071	2.1742	1.0850	6.7768	7.3382	7.2204	5.4153	4.4769	2.5660	3.1398	3.0652	2.5112	1.7571	1.7573

picture of (E)-2-Hexene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.802	C1	C2	H10	115.750
C2	C1	H7	111.173	C2	C1	H8	110.771
C2	C1	H9	110.775	C2	C3	C4	124.871
C2	C3	H11	119.566	C3	C2	H10	119.448
C3	C4	C5	111.727	C3	C4	H12	109.666
C3	C4	H13	109.989	C4	C3	H11	115.554
C4	C5	C6	111.920	C4	C5	H14	108.782
C4	C5	H15	109.205	C5	C4	H12	108.655
C5	C4	H13	109.251	C5	C6	H16	111.022
C5	C6	H17	110.598	C5	C6	H18	110.616
C6	C5	H14	109.937	C6	C5	H15	109.562
H7	C1	H8	108.276	H7	C1	H9	108.285
H8	C1	H9	107.431	H12	C4	H13	107.446
H14	C5	H15	107.319	H16	C6	H17	108.159
H16	C6	H18	108.184	H17	C6	H18	108.159

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.621
2	C	-0.223
3	C	-0.197
4	C	-0.450
5	C	-0.414
6	C	-0.585
7	H	0.209
8	H	0.211
9	H	0.211
10	H	0.211
11	H	0.210
12	H	0.214
13	H	0.211
14	H	0.214
15	H	0.204
16	H	0.201
17	H	0.198
18	H	0.198

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.016	0.054	-0.054	0.078
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.679	0.207	-0.726
y	0.207	-40.821	1.480
z	-0.726	1.480	-40.255

Traceless
	x	y	z
x	0.860	0.207	-0.726
y	0.207	-0.855	1.480
z	-0.726	1.480	-0.005

Polar
3z²-r²	-0.010
x²-y²	1.143
xy	0.207
xz	-0.726
yz	1.480

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

	x	y	z
x	11.894	-0.188	-1.157
y	-0.188	7.233	0.757
z	-1.157	0.757	7.628

<r²> (average value of r²) Å²

<r²>	293.656
(<r²>)^1/2	17.136

	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 ((E)-2-Hexene)

using model chemistry: HF/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₆H₁₂ ((E)-2-Hexene)