CCCBDB calculation results Page

using model chemistry: HSEh1PBE/6-31G

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 (C1)

Jump to S1C2

Vibrational Frequencies calculated at HSEh1PBE/6-31G

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G

	hartrees
Energy at 0K	-235.514686
Energy at 298.15K	-235.527060
HF Energy	-235.514686
Nuclear repulsion energy	229.796503

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 HSEh1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3049	65.89
2	A	3166	3028	11.37
3	A	3153	3016	15.39
4	A	3148	3011	38.07
5	A	3142	3006	55.98
6	A	3112	2977	26.12
7	A	3111	2976	16.49
8	A	3090	2956	6.71
9	A	3056	2924	30.89
10	A	3054	2921	36.44
11	A	3052	2919	32.75
12	A	3031	2899	24.09
13	A	1771	1694	1.51
14	A	1554	1486	11.00
15	A	1545	1478	10.19
16	A	1542	1475	7.93
17	A	1539	1473	0.82
18	A	1530	1464	8.70
19	A	1526	1460	0.79
20	A	1473	1409	10.79
21	A	1460	1396	2.33
22	A	1457	1394	8.89
23	A	1407	1345	0.71
24	A	1351	1292	0.05
25	A	1344	1285	0.63
26	A	1331	1273	0.95
27	A	1289	1233	0.34
28	A	1207	1155	2.22
29	A	1147	1097	2.22
30	A	1101	1053	0.28
31	A	1099	1051	3.07
32	A	1094	1046	0.87
33	A	1042	997	3.56
34	A	1037	992	5.34
35	A	950	909	3.80
36	A	927	886	8.87
37	A	904	864	6.21
38	A	776	742	3.09
39	A	739	707	40.50
40	A	591	565	8.89
41	A	482	461	1.10
42	A	376	359	0.04
43	A	295	282	0.03
44	A	244	233	0.01
45	A	204	195	0.03
46	A	134	128	0.41
47	A	94	90	0.01
48	A	52	50	0.14

Unscaled Zero Point Vibrational Energy (zpe) 36956.6 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 35352.7 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 HSEh1PBE/6-31G

A	B	C
0.28490	0.04943	0.04555

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

Geometric Data calculated at HSEh1PBE/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.489	0.938	-0.083
C2	2.001	-0.478	-0.134
C3	0.768	-0.928	0.142
C4	-0.433	-0.126	0.548
C5	-1.596	-0.260	-0.451
C6	-2.842	0.506	-0.009
H7	1.704	1.646	0.197
H8	3.307	1.045	0.641
H9	2.888	1.250	-1.057
H10	2.753	-1.211	-0.427
H11	0.589	-2.000	0.052
H12	-0.181	0.935	0.664
H13	-0.784	-0.468	1.535
H14	-1.263	0.099	-1.433
H15	-1.840	-1.324	-0.579
H16	-3.657	0.398	-0.733
H17	-3.205	0.142	0.960
H18	-2.629	1.576	0.098

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4981	2.5478	3.1732	4.2728	5.3487	1.0931	1.0980	1.0978	2.1925	3.5014	2.7724	3.9122	4.0744	4.9093	6.2032	5.8430	5.1602
C2	1.4981		1.3411	2.5526	3.6181	4.9438	2.1697	2.1504	2.1500	1.0902	2.0849	2.7193	3.2469	3.5601	3.9586	5.7567	5.3561	5.0705
C3	2.5478	1.3411		1.5005	2.5277	3.8878	2.7392	3.2538	3.2669	2.0835	1.0912	2.1549	2.1357	2.7679	2.7352	4.7018	4.1957	4.2207
C4	3.1732	2.5526	1.5005		1.5385	2.5518	2.7989	3.9211	3.9374	3.5040	2.1918	1.0970	1.1018	2.1597	2.1641	3.5080	2.8151	2.8146
C5	4.2728	3.6181	2.5277	1.5385		1.5277	3.8659	5.1904	4.7706	4.4519	2.8387	2.1617	2.1553	1.0982	1.0994	2.1814	2.1773	2.1769
C6	5.3487	4.9438	3.8878	2.5518	1.5277		4.6916	6.2072	5.8728	5.8673	4.2497	2.7781	2.7510	2.1657	2.1630	1.0953	1.0968	1.0966
H7	1.0931	2.1697	2.7392	2.7989	3.8659	4.6916		1.7688	1.7695	3.1067	3.8158	2.0685	3.5287	3.7222	4.6889	5.5822	5.1909	4.3347
H8	1.0980	2.1504	3.2538	3.9211	5.1904	6.2072	1.7688		1.7604	2.5569	4.1243	3.4904	4.4531	5.1072	5.7964	7.1278	6.5826	5.9847
H9	1.0978	2.1500	3.2669	3.9374	4.7706	5.8728	1.7695	1.7604		2.5438	4.1325	3.5331	4.8119	4.3241	5.4048	6.6082	6.5135	5.6461
H10	2.1925	1.0902	2.0835	3.5040	4.4519	5.8673	3.1067	2.5569	2.5438		2.3520	3.7951	4.1120	4.3419	4.5967	6.6155	6.2651	6.0833
H11	3.5014	2.0849	1.0912	2.1918	2.8387	4.2497	3.8158	4.1243	4.1325	2.3520		3.0958	2.5364	3.1688	2.5994	4.9395	4.4514	4.8116
H12	2.7724	2.7193	2.1549	1.0970	2.1617	2.7781	2.0685	3.4904	3.5331	3.7951	3.0958		1.7578	2.5039	3.0661	3.7842	3.1401	2.5930
H13	3.9122	3.2469	2.1357	1.1018	2.1553	2.7510	3.5287	4.4531	4.8119	4.1120	2.5364	1.7578		3.0597	2.5132	3.7613	2.5622	3.1063
H14	4.0744	3.5601	2.7679	2.1597	1.0982	2.1657	3.7222	5.1072	4.3241	4.3419	3.1688	2.5039	3.0597		1.7573	2.5124	3.0830	2.5288
H15	4.9093	3.9586	2.7352	2.1641	1.0994	2.1630	4.6889	5.7964	5.4048	4.5967	2.5994	3.0661	2.5132	1.7573		2.5083	2.5265	3.0811
H16	6.2032	5.7567	4.7018	3.5080	2.1814	1.0953	5.5822	7.1278	6.6082	6.6155	4.9395	3.7842	3.7613	2.5124	2.5083		1.7710	1.7704
H17	5.8430	5.3561	4.1957	2.8151	2.1773	1.0968	5.1909	6.5826	6.5135	6.2651	4.4514	3.1401	2.5622	3.0830	2.5265	1.7710		1.7698
H18	5.1602	5.0705	4.2207	2.8146	2.1769	1.0966	4.3347	5.9847	5.6461	6.0833	4.8116	2.5930	3.1063	2.5288	3.0811	1.7704	1.7698

picture of (Z)-hex-2-ene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.537	C1	C2	H10	114.882
C2	C1	H7	112.784	C2	C1	H8	110.916
C2	C1	H9	110.891	C2	C3	C4	127.781
C2	C3	H11	117.636	C3	C2	H10	117.580
C3	C4	C5	112.553	C3	C4	H12	111.173
C3	C4	H13	109.356	C4	C3	H11	114.575
C4	C5	C6	112.656	C4	C5	H14	108.837
C4	C5	H15	109.109	C5	C4	H12	109.067
C5	C4	H13	108.295	C5	C6	H16	111.477
C5	C6	H17	111.051	C5	C6	H18	111.029
C6	C5	H14	110.055	C6	C5	H15	109.772
H7	C1	H8	107.657	H7	C1	H9	107.737
H8	C1	H9	106.584	H12	C4	H13	106.156
H14	C5	H16	94.162	H16	C6	H17	107.782
H16	C6	H18	107.743	H17	C6	H18	107.583

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.539
2	C	-0.129
3	C	-0.112
4	C	-0.358
5	C	-0.303
6	C	-0.485
7	H	0.168
8	H	0.174
9	H	0.173
10	H	0.145
11	H	0.143
12	H	0.158
13	H	0.165
14	H	0.164
15	H	0.157
16	H	0.161
17	H	0.159
18	H	0.159

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

	x	y	z	Total
	-0.027	0.196	-0.025	0.200
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.275	0.743	-0.637
y	0.743	-38.725	0.077
z	-0.637	0.077	-40.777

Traceless
	x	y	z
x	1.476	0.743	-0.637
y	0.743	0.801	0.077
z	-0.637	0.077	-2.277

Polar
3z²-r²	-4.554
x²-y²	0.450
xy	0.743
xz	-0.637
yz	0.077

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

	x	y	z
x	12.466	0.716	-0.694
y	0.716	8.797	0.010
z	-0.694	0.010	7.210

<r²> (average value of r²) Å²

<r²>	262.329
(<r²>)^1/2	16.197

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All results from a given calculation for C6H12 ((Z)-hex-2-ene)

using model chemistry: HSEh1PBE/6-31G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for C₆H₁₂ ((Z)-hex-2-ene)