CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C1	¹A
1	2	yes	C1	¹A

Conformer 1 (C1)

Jump to S1C2

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-235.853068
Energy at 298.15K
HF Energy	-235.853068
Nuclear repulsion energy	229.616788

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3043	38.17
2	A'	3159	3017	7.77
3	A'	3145	3004	11.00
4	A'	3132	2991	38.88
5	A'	3053	2916	27.54
6	A'	3050	2913	50.97
7	A'	3048	2911	17.91
8	A'	3031	2895	11.32
9	A'	1757	1678	5.22
10	A'	1507	1439	6.32
11	A'	1501	1433	5.95
12	A'	1495	1428	1.74
13	A'	1477	1411	1.70
14	A'	1455	1390	7.05
15	A'	1424	1360	6.40
16	A'	1417	1353	1.87
17	A'	1392	1330	0.55
18	A'	1313	1254	5.83
19	A'	1289	1231	1.67
20	A'	1167	1115	0.17
21	A'	1099	1049	1.79
22	A'	1077	1028	1.62
23	A'	1013	967	5.27
24	A'	935	893	4.16
25	A'	916	874	6.31
26	A'	605	578	4.75
27	A'	403	385	0.14
28	A'	295	282	0.05
29	A'	142	135	0.04
30	A"	3120	2980	60.59
31	A"	3108	2968	17.57
32	A"	3089	2950	18.46
33	A"	3059	2922	6.40
34	A"	1510	1442	8.92
35	A"	1491	1424	6.33
36	A"	1336	1276	0.55
37	A"	1268	1211	0.20
38	A"	1120	1070	0.54
39	A"	1070	1021	2.11
40	A"	1001	956	0.22
41	A"	887	847	4.31
42	A"	747	713	0.78
43	A"	657	627	42.66
44	A"	413	394	0.11
45	A"	236	226	0.00
46	A"	106	101	0.31
47	A"	64	61	0.21
48	A"	89i	85i	0.04

Unscaled Zero Point Vibrational Energy (zpe) 36338.7 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 34703.4 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 wB97X-D/TZVP

A	B	C
0.34164	0.04706	0.04266

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.819	-2.074	0.000
C2	0.324	-2.084	0.000
C3	-0.460	-1.014	0.000
C4	0.000	0.418	0.000
C5	-1.158	1.413	0.000
C6	-0.688	2.860	0.000
H7	2.228	-1.064	0.000
H8	2.210	-2.596	0.878
H9	2.210	-2.596	-0.878
H10	-0.147	-3.063	0.000
H11	-1.535	-1.172	0.000
H12	0.636	0.607	-0.873
H13	0.636	0.607	0.873
H14	-1.788	1.230	0.876
H15	-1.788	1.230	-0.876
H16	-1.531	3.553	0.000
H17	-0.079	3.075	0.882
H18	-0.079	3.075	-0.882

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4956	2.5137	3.0861	4.5850	5.5351	1.0905	1.0936	1.0936	2.2006	3.4740	3.0588	3.0588	4.9699	4.9699	6.5491	5.5591	5.5591
C2	1.4956		1.3259	2.5230	3.7974	5.0466	2.1606	2.1431	2.1431	1.0861	2.0708	2.8466	2.8466	4.0260	4.0260	5.9339	5.2496	5.2496
C3	2.5137	1.3259		1.5046	2.5253	3.8813	2.6885	3.2253	3.2253	2.0722	1.0870	2.1430	2.1430	2.7510	2.7510	4.6909	4.2009	4.2009
C4	3.0861	2.5230	1.5046		1.5260	2.5370	2.6760	3.8395	3.8395	3.4841	2.2104	1.0964	1.0964	2.1501	2.1501	3.4884	2.8008	2.8008
C5	4.5850	3.7974	2.5253	1.5260		1.5219	4.1947	5.3087	5.3087	4.5882	2.6120	2.1509	2.1509	1.0946	1.0946	2.1723	2.1690	2.1690
C6	5.5351	5.0466	3.8813	2.5370	1.5219		4.8888	6.2401	6.2401	5.9477	4.1203	2.7548	2.7548	2.1531	2.1531	1.0912	1.0930	1.0930
H7	1.0905	2.1606	2.6885	2.6760	4.1947	4.8888		1.7661	1.7661	3.1045	3.7652	2.4680	2.4680	4.7073	4.7073	5.9534	4.8202	4.8202
H8	1.0936	2.1431	3.2253	3.8395	5.3087	6.2401	1.7661		1.7565	2.5586	4.1024	3.9759	3.5694	5.5339	5.8053	7.2507	6.1159	6.3642
H9	1.0936	2.1431	3.2253	3.8395	5.3087	6.2401	1.7661	1.7565		2.5586	4.1024	3.5694	3.9759	5.8053	5.5339	7.2507	6.3642	6.1159
H10	2.2006	1.0861	2.0722	3.4841	4.5882	5.9477	3.1045	2.5586	2.5586		2.3460	3.8529	3.8529	4.6785	4.6785	6.7587	6.2015	6.2015
H11	3.4740	2.0708	1.0870	2.2104	2.6120	4.1203	3.7652	4.1024	4.1024	2.3460		2.9397	2.9397	2.5690	2.5690	4.7245	4.5756	4.5756
H12	3.0588	2.8466	2.1430	1.0964	2.1509	2.7548	2.4680	3.9759	3.5694	3.8529	2.9397		1.7462	3.0530	2.5024	3.7592	3.1118	2.5694
H13	3.0588	2.8466	2.1430	1.0964	2.1509	2.7548	2.4680	3.5694	3.9759	3.8529	2.9397	1.7462		2.5024	3.0530	3.7592	2.5694	3.1118
H14	4.9699	4.0260	2.7510	2.1501	1.0946	2.1531	4.7073	5.5339	5.8053	4.6785	2.5690	3.0530	2.5024		1.7517	2.4956	2.5148	3.0685
H15	4.9699	4.0260	2.7510	2.1501	1.0946	2.1531	4.7073	5.8053	5.5339	4.6785	2.5690	2.5024	3.0530	1.7517		2.4956	3.0685	2.5148
H16	6.5491	5.9339	4.6909	3.4884	2.1723	1.0912	5.9534	7.2507	7.2507	6.7587	4.7245	3.7592	3.7592	2.4956	2.4956		1.7646	1.7646
H17	5.5591	5.2496	4.2009	2.8008	2.1690	1.0930	4.8202	6.1159	6.3642	6.2015	4.5756	3.1118	2.5694	2.5148	3.0685	1.7646		1.7647
H18	5.5591	5.2496	4.2009	2.8008	2.1690	1.0930	4.8202	6.3642	6.1159	6.2015	4.5756	2.5694	3.1118	3.0685	2.5148	1.7646	1.7647

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.866	C1	C2	H10	116.037
C2	C1	H7	112.384	C2	C1	H8	110.772
C2	C1	H9	110.772	C2	C3	C4	125.978
C2	C3	H11	117.894	C3	C2	H10	118.097
C3	C4	C5	112.871	C3	C4	H12	109.967
C3	C4	H13	109.967	C4	C3	H11	116.127
C4	C5	C6	112.688	C4	C5	H14	109.157
C4	C5	H15	109.157	C5	C4	H12	109.106
C5	C4	H13	109.106	C5	C6	H16	111.402
C5	C6	H17	111.028	C5	C6	H18	111.028
C6	C5	H14	109.671	C6	C5	H15	109.671
H7	C1	H8	107.922	H7	C1	H9	107.922
H8	C1	H9	106.848	H12	C4	H13	105.557
H14	C5	H16	93.749	H16	C6	H17	107.780
H16	C6	H18	107.780	H17	C6	H18	107.655

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.400
2	C	-0.074
3	C	-0.202
4	C	-0.221
5	C	-0.247
6	C	-0.361
7	H	0.140
8	H	0.128
9	H	0.128
10	H	0.129
11	H	0.135
12	H	0.130
13	H	0.130
14	H	0.118
15	H	0.118
16	H	0.127
17	H	0.112
18	H	0.112

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

	x	y	z	Total
	0.238	0.144	0.000	0.278
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.996	-0.871	0.000
y	-0.871	-39.289	0.000
z	0.000	0.000	-41.122

Traceless
	x	y	z
x	1.210	-0.871	0.000
y	-0.871	0.770	0.000
z	0.000	0.000	-1.979

Polar
3z²-r²	-3.959
x²-y²	0.293
xy	-0.871
xz	0.000
yz	0.000

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

	x	y	z
x	10.946	-1.795	0.000
y	-1.795	12.974	0.000
z	0.000	0.000	8.514

<r²> (average value of r²) Å²

<r²>	272.117
(<r²>)^1/2	16.496

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-235.854521
Energy at 298.15K	-235.866958
HF Energy	-235.854521
Nuclear repulsion energy	230.797481

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3033	47.78
2	A	3155	3013	10.99
3	A	3146	3004	10.54
4	A	3131	2990	37.33
5	A	3122	2981	62.03
6	A	3105	2966	18.01
7	A	3102	2963	12.35
8	A	3081	2943	5.63
9	A	3052	2915	25.85
10	A	3049	2912	56.91
11	A	3049	2911	13.98
12	A	3037	2900	15.40
13	A	1765	1686	3.43
14	A	1523	1454	10.36
15	A	1513	1445	8.78
16	A	1511	1443	5.25
17	A	1507	1439	1.45
18	A	1498	1431	1.22
19	A	1493	1426	7.48
20	A	1459	1393	10.62
21	A	1432	1367	4.01
22	A	1415	1351	3.42
23	A	1394	1332	0.06
24	A	1336	1276	0.03
25	A	1321	1261	0.83
26	A	1308	1249	1.31
27	A	1269	1212	0.21
28	A	1182	1129	0.48
29	A	1130	1079	1.04
30	A	1077	1028	1.71
31	A	1076	1028	2.56
32	A	1069	1021	1.68
33	A	1033	987	1.12
34	A	1013	967	7.28
35	A	929	887	3.75
36	A	917	876	7.09
37	A	889	849	4.57
38	A	768	734	2.16
39	A	736	703	37.41
40	A	582	555	6.83
41	A	483	462	0.94
42	A	374	357	0.00
43	A	295	282	0.05
44	A	266	254	0.00
45	A	208	199	0.06
46	A	147	141	0.42
47	A	105	100	0.04
48	A	56	53	0.09

Unscaled Zero Point Vibrational Energy (zpe) 36640.1 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 34991.3 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 wB97X-D/TZVP

A	B	C
0.28090	0.05028	0.04629

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.465	0.947	-0.074
C2	1.986	-0.471	-0.140
C3	0.772	-0.931	0.134
C4	-0.435	-0.151	0.561
C5	-1.575	-0.239	-0.459
C6	-2.828	0.501	-0.007
H7	1.683	1.646	0.220
H8	3.286	1.041	0.642
H9	2.853	1.265	-1.045
H10	2.733	-1.196	-0.453
H11	0.608	-2.000	0.017
H12	-0.188	0.899	0.733
H13	-0.792	-0.544	1.519
H14	-1.226	0.167	-1.412
H15	-1.813	-1.291	-0.643
H16	-3.623	0.433	-0.753
H17	-3.212	0.087	0.929
H18	-2.619	1.561	0.161

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4973	2.5372	3.1647	4.2276	5.3124	1.0893	1.0933	1.0933	2.1919	3.4843	2.7731	3.9204	4.0023	4.8610	6.1466	5.8282	5.1266
C2	1.4973		1.3279	2.5407	3.5830	4.9139	2.1683	2.1410	2.1409	1.0866	2.0651	2.7138	3.2372	3.5134	3.9192	5.7142	5.3362	5.0429
C3	2.5372	1.3279		1.4986	2.5173	3.8773	2.7350	3.2355	3.2478	2.0644	1.0876	2.1513	2.1246	2.7546	2.7225	4.6856	4.1876	4.2084
C4	3.1647	2.5407	1.4986		1.5321	2.5453	2.7982	3.9077	3.9235	3.4861	2.1912	1.0921	1.0962	2.1494	2.1557	3.4969	2.8115	2.8042
C5	4.2276	3.5830	2.5173	1.5321		1.5245	3.8247	5.1455	4.7130	4.4129	2.8448	2.1539	2.1495	1.0936	1.0943	2.1749	2.1707	2.1712
C6	5.3124	4.9139	3.8773	2.5453	1.5245		4.6600	6.1724	5.8258	5.8318	4.2505	2.7711	2.7515	2.1576	2.1561	1.0914	1.0929	1.0927
H7	1.0893	2.1683	2.7350	2.7982	3.8247	4.6600		1.7644	1.7649	3.1030	3.8067	2.0788	3.5513	3.6486	4.6467	5.5289	5.1857	4.3038
H8	1.0933	2.1410	3.2355	3.9077	5.1455	6.1724	1.7644		1.7559	2.5502	4.0998	3.4778	4.4624	5.0335	5.7519	7.0740	6.5736	5.9477
H9	1.0933	2.1409	3.2478	3.9235	4.7130	5.8258	1.7649	1.7559		2.5339	4.1027	3.5416	4.8102	4.2398	5.3355	6.5354	6.4858	5.6115
H10	2.1919	1.0866	2.0644	3.4861	4.4129	5.8318	3.1030	2.5502	2.5339		2.3206	3.7846	4.0915	4.2954	4.5509	6.5678	6.2367	6.0517
H11	3.4843	2.0651	1.0876	2.1912	2.8448	4.2505	3.8067	4.0998	4.1027	2.3206		3.0901	2.5170	3.1787	2.6073	4.9404	4.4472	4.8079
H12	2.7731	2.7138	2.1513	1.0921	2.1539	2.7711	2.0788	3.4778	3.5416	3.7846	3.0901		1.7510	2.4930	3.0543	3.7713	3.1371	2.5844
H13	3.9204	3.2372	2.1246	1.0962	2.1495	2.7515	3.5513	4.4624	4.8102	4.0915	2.5170	1.7510		3.0480	2.5048	3.7588	2.5696	3.1011
H14	4.0023	3.5134	2.7546	2.1494	1.0936	2.1576	3.6486	5.0335	4.2398	4.2954	3.1787	2.4930	3.0480		1.7507	2.5001	3.0712	2.5216
H15	4.8610	3.9192	2.7225	2.1557	1.0943	2.1561	4.6467	5.7519	5.3355	4.5509	2.6073	3.0543	2.5048	1.7507		2.5017	2.5153	3.0708
H16	6.1466	5.7142	4.6856	3.4969	2.1749	1.0914	5.5289	7.0740	6.5354	6.5678	4.9404	3.7713	3.7588	2.5001	2.5017		1.7651	1.7644
H17	5.8282	5.3362	4.1876	2.8115	2.1707	1.0929	5.1857	6.5736	6.4858	6.2367	4.4472	3.1371	2.5696	3.0712	2.5153	1.7651		1.7641
H18	5.1266	5.0429	4.2084	2.8042	2.1712	1.0927	4.3038	5.9477	5.6115	6.0517	4.8079	2.5844	3.1011	2.5216	3.0708	1.7644	1.7641

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	127.706	C1	C2	H10	115.123
C2	C1	H7	112.969	C2	C1	H8	110.496
C2	C1	H9	110.494	C2	C3	C4	127.918
C2	C3	H11	117.163	C3	C2	H10	117.171
C3	C4	C5	112.315	C3	C4	H12	111.310
C3	C4	H13	108.943	C4	C3	H11	114.902
C4	C5	C6	112.758	C4	C5	H14	108.743
C4	C5	H15	109.183	C5	C4	H12	109.170
C5	C4	H13	108.598	C5	C6	H16	111.418
C5	C6	H17	110.993	C5	C6	H18	111.039
C6	C5	H14	109.910	C6	C5	H15	109.746
H7	C1	H8	107.878	H7	C1	H9	107.921
H8	C1	H9	106.844	H12	C4	H13	106.291
H14	C5	H16	93.907	H16	C6	H17	107.818
H16	C6	H18	107.770	H17	C6	H18	107.636

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.375
2	C	-0.128
3	C	-0.138
4	C	-0.249
5	C	-0.203
6	C	-0.359
7	H	0.122
8	H	0.128
9	H	0.127
10	H	0.127
11	H	0.127
12	H	0.115
13	H	0.124
14	H	0.115
15	H	0.115
16	H	0.127
17	H	0.111
18	H	0.112

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

	x	y	z	Total
	-0.057	0.224	-0.039	0.234
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.967	0.919	-0.611
y	0.919	-39.244	0.051
z	-0.611	0.051	-41.300

Traceless
	x	y	z
x	1.305	0.919	-0.611
y	0.919	0.889	0.051
z	-0.611	0.051	-2.194

Polar
3z²-r²	-4.389
x²-y²	0.277
xy	0.919
xz	-0.611
yz	0.051

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

	x	y	z
x	13.734	0.708	-0.539
y	0.708	9.924	-0.022
z	-0.539	-0.022	8.804

<r²> (average value of r²) Å²

<r²>	259.408
(<r²>)^1/2	16.106

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

using model chemistry: wB97X-D/TZVP

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

	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 ((Z)-hex-2-ene)

using model chemistry: wB97X-D/TZVP

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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