CCCBDB calculation results Page

using model chemistry: HSEh1PBE/TZVP

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/TZVP

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

Geometric Data calculated at HSEh1PBE/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/TZVP

	hartrees
Energy at 0K	-235.646784
Energy at 298.15K	-235.659076
HF Energy	-235.646784
Nuclear repulsion energy	230.800018

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3037	47.96
2	A	3144	3018	9.50
3	A	3133	3008	10.91
4	A	3122	2998	34.67
5	A	3116	2992	54.42
6	A	3094	2970	12.75
7	A	3091	2968	16.43
8	A	3072	2950	6.25
9	A	3044	2922	49.64
10	A	3042	2920	8.20
11	A	3041	2920	30.14
12	A	3022	2902	17.56
13	A	1749	1679	3.50
14	A	1506	1446	10.36
15	A	1497	1437	9.22
16	A	1493	1433	6.63
17	A	1490	1430	0.89
18	A	1480	1421	6.90
19	A	1478	1419	1.36
20	A	1441	1383	11.49
21	A	1412	1356	4.60
22	A	1404	1348	3.15
23	A	1380	1325	0.08
24	A	1327	1274	0.01
25	A	1302	1250	1.13
26	A	1293	1242	1.36
27	A	1256	1206	0.19
28	A	1175	1128	0.60
29	A	1121	1076	0.93
30	A	1073	1030	3.08
31	A	1067	1024	1.19
32	A	1064	1021	1.93
33	A	1017	976	3.41
34	A	1011	971	4.98
35	A	929	892	4.74
36	A	907	871	7.27
37	A	877	842	4.51
38	A	751	721	2.49
39	A	720	691	37.37
40	A	574	551	7.65
41	A	476	457	1.03
42	A	368	354	0.00
43	A	289	277	0.03
44	A	245	235	0.00
45	A	201	193	0.04
46	A	134	128	0.43
47	A	94	90	0.02
48	A	54	52	0.17

Unscaled Zero Point Vibrational Energy (zpe) 36367.5 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 34916.5 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/TZVP

A	B	C
0.28714	0.04989	0.04596

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

Geometric Data calculated at HSEh1PBE/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.477	0.936	-0.081
C2	1.990	-0.474	-0.133
C3	0.766	-0.923	0.139
C4	-0.433	-0.130	0.546
C5	-1.588	-0.256	-0.448
C6	-2.829	0.503	-0.008
H7	1.696	1.645	0.193
H8	3.291	1.039	0.643
H9	2.883	1.241	-1.051
H10	2.737	-1.209	-0.425
H11	0.596	-1.995	0.044
H12	-0.181	0.926	0.676
H13	-0.779	-0.484	1.526
H14	-1.255	0.106	-1.427
H15	-1.831	-1.316	-0.584
H16	-3.640	0.399	-0.733
H17	-3.195	0.138	0.955
H18	-2.620	1.571	0.103

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4925	2.5357	3.1619	4.2518	5.3241	1.0901	1.0949	1.0947	2.1882	3.4843	2.7636	3.8990	4.0528	4.8868	6.1751	5.8212	5.1397
C2	1.4925		1.3314	2.5396	3.5983	4.9187	2.1642	2.1410	2.1407	1.0882	2.0703	2.7067	3.2283	3.5409	3.9384	5.7289	5.3335	5.0489
C3	2.5357	1.3314		1.4941	2.5164	3.8709	2.7317	3.2368	3.2528	2.0696	1.0891	2.1456	2.1228	2.7558	2.7245	4.6825	4.1818	4.2060
C4	3.1619	2.5396	1.4941		1.5290	2.5398	2.7944	3.9046	3.9279	3.4864	2.1877	1.0935	1.0982	2.1498	2.1530	3.4931	2.8055	2.8063
C5	4.2518	3.5983	2.5164	1.5290		1.5200	3.8479	5.1646	4.7536	4.4288	2.8349	2.1538	2.1457	1.0949	1.0957	2.1730	2.1699	2.1697
C6	5.3241	4.9187	3.8709	2.5398	1.5200		4.6709	6.1782	5.8534	5.8385	4.2399	2.7675	2.7445	2.1556	2.1532	1.0925	1.0939	1.0938
H7	1.0901	2.1642	2.7317	2.7944	3.8479	4.6709		1.7656	1.7662	3.1008	3.8051	2.0671	3.5266	3.7010	4.6698	5.5570	5.1746	4.3173
H8	1.0949	2.1410	3.2368	3.9046	5.1646	6.1782	1.7656		1.7543	2.5499	4.1013	3.4743	4.4347	5.0815	5.7694	7.0956	6.5563	5.9599
H9	1.0947	2.1407	3.2528	3.9279	4.7536	5.8534	1.7662	1.7543		2.5336	4.1112	3.5313	4.7991	4.3076	5.3834	6.5853	6.4955	5.6327
H10	2.1882	1.0882	2.0696	3.4864	4.4288	5.8385	3.1008	2.5499	2.5336		2.3279	3.7796	4.0862	4.3206	4.5720	6.5841	6.2381	6.0588
H11	3.4843	2.0703	1.0891	2.1877	2.8349	4.2399	3.8051	4.1013	4.1112	2.3279		3.0873	2.5237	3.1628	2.5977	4.9278	4.4446	4.8025
H12	2.7636	2.7067	2.1456	1.0935	2.1538	2.7675	2.0671	3.4743	3.5313	3.7796	3.0873		1.7518	2.4989	3.0550	3.7719	3.1282	2.5872
H13	3.8990	3.2283	2.1228	1.0982	2.1457	2.7445	3.5266	4.4347	4.7991	4.0862	2.5237	1.7518		3.0483	2.4999	3.7508	2.5594	3.1045
H14	4.0528	3.5409	2.7558	2.1498	1.0949	2.1556	3.7010	5.0815	4.3076	4.3206	3.1628	2.4989	3.0483		1.7501	2.5013	3.0723	2.5201
H15	4.8868	3.9384	2.7245	2.1530	1.0957	2.1532	4.6698	5.7694	5.3834	4.5720	2.5977	3.0550	2.4999	1.7501		2.4972	2.5185	3.0706
H16	6.1751	5.7289	4.6825	3.4931	2.1730	1.0925	5.5570	7.0956	6.5853	6.5841	4.9278	3.7719	3.7508	2.5013	2.4972		1.7651	1.7644
H17	5.8212	5.3335	4.1818	2.8055	2.1699	1.0939	5.1746	6.5563	6.4955	6.2381	4.4446	3.1282	2.5594	3.0723	2.5185	1.7651		1.7639
H18	5.1397	5.0489	4.2060	2.8063	2.1697	1.0938	4.3173	5.9599	5.6327	6.0588	4.8025	2.5872	3.1045	2.5201	3.0706	1.7644	1.7639

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	127.685	C1	C2	H10	115.073
C2	C1	H7	112.926	C2	C1	H8	110.741
C2	C1	H9	110.728	C2	C3	C4	127.911
C2	C3	H11	117.235	C3	C2	H10	117.242
C3	C4	C5	112.686	C3	C4	H12	111.086
C3	C4	H13	108.995	C4	C3	H11	114.848
C4	C5	C6	112.816	C4	C5	H14	108.909
C4	C5	H15	109.115	C5	C4	H12	109.300
C5	C4	H13	108.403	C5	C6	H16	111.518
C5	C6	H17	111.181	C5	C6	H18	111.173
C6	C5	H14	109.980	C6	C5	H15	109.742
H7	C1	H8	107.805	H7	C1	H9	107.879
H8	C1	H9	106.491	H12	C4	H13	106.124
H14	C5	H16	94.045	H16	C6	H17	107.676
H16	C6	H18	107.623	H17	C6	H18	107.477

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.374
2	C	-0.129
3	C	-0.125
4	C	-0.236
5	C	-0.217
6	C	-0.363
7	H	0.124
8	H	0.129
9	H	0.129
10	H	0.121
11	H	0.118
12	H	0.111
13	H	0.122
14	H	0.118
15	H	0.116
16	H	0.130
17	H	0.113
18	H	0.114

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

	x	y	z	Total
	-0.057	0.229	-0.030	0.238
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.016	0.895	-0.604
y	0.895	-39.346	-0.004
z	-0.604	-0.004	-41.388

Traceless
	x	y	z
x	1.350	0.895	-0.604
y	0.895	0.857	-0.004
z	-0.604	-0.004	-2.207

Polar
3z²-r²	-4.414
x²-y²	0.329
xy	0.895
xz	-0.604
yz	-0.004

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

	x	y	z
x	14.015	0.667	-0.547
y	0.667	9.972	-0.018
z	-0.547	-0.018	8.794

<r²> (average value of r²) Å²

<r²>	260.654
(<r²>)^1/2	16.145

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

using model chemistry: HSEh1PBE/TZVP

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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