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 B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-235.776081
Energy at 298.15K
HF Energy	-235.776081
Nuclear repulsion energy	228.617491

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3085	3045	52.49
2	A'	3062	3022	13.42
3	A'	3049	3009	6.96
4	A'	3036	2996	46.14
5	A'	2964	2926	47.14
6	A'	2957	2919	38.42
7	A'	2955	2917	35.59
8	A'	2936	2898	9.74
9	A'	1672	1650	6.18
10	A'	1478	1459	4.26
11	A'	1464	1445	0.14
12	A'	1461	1442	6.08
13	A'	1445	1426	1.70
14	A'	1402	1384	7.43
15	A'	1382	1364	1.67
16	A'	1375	1357	2.60
17	A'	1346	1329	0.18
18	A'	1274	1258	10.77
19	A'	1248	1232	1.50
20	A'	1131	1117	0.22
21	A'	1064	1050	1.22
22	A'	1038	1024	2.65
23	A'	978	965	5.26
24	A'	904	893	4.38
25	A'	885	873	5.18
26	A'	587	579	4.35
27	A'	390	385	0.10
28	A'	289	285	0.07
29	A'	136	134	0.04
30	A"	3028	2989	65.19
31	A"	2998	2959	19.12
32	A"	2989	2950	26.71
33	A"	2956	2917	6.73
34	A"	1471	1452	6.88
35	A"	1456	1437	4.26
36	A"	1301	1284	0.43
37	A"	1233	1217	0.09
38	A"	1087	1073	0.52
39	A"	1033	1019	2.20
40	A"	970	957	0.15
41	A"	862	851	3.35
42	A"	734	725	0.35
43	A"	644	636	36.49
44	A"	398	393	0.10
45	A"	231	228	0.01
46	A"	106	105	0.32
47	A"	75	74	0.21
48	A"	75i	74i	0.03

Unscaled Zero Point Vibrational Energy (zpe) 35243.6 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 34785.4 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 B97D3/6-311+G(3df,2p)

A	B	C
0.33978	0.04656	0.04223

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.816	-2.108	0.000
C2	0.316	-2.099	0.000
C3	-0.466	-1.013	0.000
C4	0.000	0.424	0.000
C5	-1.155	1.432	0.000
C6	-0.677	2.885	0.000
H7	2.241	-1.101	0.000
H8	2.205	-2.639	0.879
H9	2.205	-2.639	-0.879
H10	-0.165	-3.077	0.000
H11	-1.546	-1.163	0.000
H12	0.639	0.612	-0.875
H13	0.639	0.612	0.875
H14	-1.789	1.249	0.878
H15	-1.789	1.249	-0.878
H16	-1.518	3.586	0.000
H17	-0.064	3.098	0.884
H18	-0.064	3.098	-0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5002	2.5312	3.1160	4.6217	5.5807	1.0930	1.0980	1.0980	2.2053	3.4927	3.0910	3.0910	5.0045	5.0045	6.5984	5.6055	5.6055
C2	1.5002		1.3379	2.5421	3.8247	5.0813	2.1682	2.1526	2.1526	1.0904	2.0841	2.8672	2.8672	4.0513	4.0513	5.9731	5.2849	5.2849
C3	2.5312	1.3379		1.5104	2.5402	3.9035	2.7085	3.2481	3.2481	2.0860	1.0906	2.1516	2.1516	2.7643	2.7643	4.7178	4.2241	4.2241
C4	3.1160	2.5421	1.5104		1.5331	2.5524	2.7107	3.8748	3.8748	3.5048	2.2153	1.1000	1.1000	2.1574	2.1574	3.5076	2.8173	2.8173
C5	4.6217	3.8247	2.5402	1.5331		1.5296	4.2368	5.3510	5.3510	4.6165	2.6240	2.1578	2.1578	1.0984	1.0984	2.1844	2.1788	2.1788
C6	5.5807	5.0813	3.9035	2.5524	1.5296		4.9398	6.2918	6.2918	5.9839	4.1399	2.7677	2.7677	2.1640	2.1640	1.0951	1.0965	1.0965
H7	1.0930	2.1682	2.7085	2.7107	4.2368	4.9398		1.7714	1.7714	3.1134	3.7878	2.5039	2.5039	4.7478	4.7478	6.0083	4.8712	4.8712
H8	1.0980	2.1526	3.2481	3.8748	5.3510	6.2918	1.7714		1.7584	2.5656	4.1260	4.0126	3.6088	5.5744	5.8448	7.3062	6.1692	6.4162
H9	1.0980	2.1526	3.2481	3.8748	5.3510	6.2918	1.7714	1.7584		2.5656	4.1260	3.6088	4.0126	5.8448	5.5744	7.3062	6.4162	6.1692
H10	2.2053	1.0904	2.0860	3.5048	4.6165	5.9839	3.1134	2.5656	2.5656		2.3607	3.8764	3.8764	4.7043	4.7043	6.7991	6.2390	6.2390
H11	3.4927	2.0841	1.0906	2.2153	2.6240	4.1399	3.7878	4.1260	4.1260	2.3607		2.9484	2.9484	2.5786	2.5786	4.7488	4.5969	4.5969
H12	3.0910	2.8672	2.1516	1.1000	2.1578	2.7677	2.5039	4.0126	3.6088	3.8764	2.9484		1.7502	3.0621	2.5106	3.7762	3.1251	2.5830
H13	3.0910	2.8672	2.1516	1.1000	2.1578	2.7677	2.5039	3.6088	4.0126	3.8764	2.9484	1.7502		2.5106	3.0621	3.7762	2.5830	3.1251
H14	5.0045	4.0513	2.7643	2.1574	1.0984	2.1640	4.7478	5.5744	5.8448	4.7043	2.5786	3.0621	2.5106		1.7559	2.5106	2.5284	3.0819
H15	5.0045	4.0513	2.7643	2.1574	1.0984	2.1640	4.7478	5.8448	5.5744	4.7043	2.5786	2.5106	3.0621	1.7559		2.5106	3.0819	2.5284
H16	6.5984	5.9731	4.7178	3.5076	2.1844	1.0951	6.0083	7.3062	7.3062	6.7991	4.7488	3.7762	3.7762	2.5106	2.5106		1.7701	1.7701
H17	5.6055	5.2849	4.2241	2.8173	2.1788	1.0965	4.8712	6.1692	6.4162	6.2390	4.5969	3.1251	2.5830	2.5284	3.0819	1.7701		1.7682
H18	5.6055	5.2849	4.2241	2.8173	2.1788	1.0965	4.8712	6.4162	6.1692	6.2390	4.5969	2.5830	3.1251	3.0819	2.5284	1.7701	1.7682

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	126.103	C1	C2	H10	115.813
C2	C1	H7	112.536	C2	C1	H8	110.935
C2	C1	H9	110.935	C2	C3	C4	126.173
C2	C3	H11	117.918	C3	C2	H10	118.084
C3	C4	C5	113.139	C3	C4	H12	110.006
C3	C4	H13	110.006	C4	C3	H11	115.909
C4	C5	C6	112.887	C4	C5	H14	109.098
C4	C5	H15	109.098	C5	C4	H12	109.066
C5	C4	H13	109.066	C5	C6	H16	111.560
C5	C6	H17	111.092	C5	C6	H18	111.092
C6	C5	H14	109.726	C6	C5	H15	109.726
H7	C1	H8	107.855	H7	C1	H9	107.855
H8	C1	H9	106.464	H12	C4	H13	105.251
H14	C5	H16	93.811	H16	C6	H17	107.709
H16	C6	H18	107.709	H17	C6	H18	107.492

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.340
2	C	-0.140
3	C	-0.068
4	C	-0.263
5	C	-0.171
6	C	-0.477
7	H	0.113
8	H	0.122
9	H	0.122
10	H	0.096
11	H	0.102
12	H	0.142
13	H	0.142
14	H	0.128
15	H	0.128
16	H	0.114
17	H	0.124
18	H	0.124

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

	x	y	z	Total
	0.265	0.158	0.000	0.308
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.482	-0.908	0.000
y	-0.908	-39.954	0.000
z	0.000	0.000	-41.386

Traceless
	x	y	z
x	1.188	-0.908	0.000
y	-0.908	0.480	0.000
z	0.000	0.000	-1.668

Polar
3z²-r²	-3.336
x²-y²	0.473
xy	-0.908
xz	0.000
yz	0.000

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

	x	y	z
x	11.950	-1.861	0.000
y	-1.861	14.376	0.000
z	0.000	0.000	9.299

<r²> (average value of r²) Å²

<r²>	274.927
(<r²>)^1/2	16.581

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-235.777681
Energy at 298.15K	-235.789693
HF Energy	-235.777681
Nuclear repulsion energy	230.332713

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3080	3040	62.44
2	A	3059	3019	16.34
3	A	3049	3009	11.93
4	A	3036	2997	44.52
5	A	3031	2992	67.35
6	A	3009	2970	12.57
7	A	2999	2960	21.76
8	A	2987	2948	8.16
9	A	2965	2926	53.68
10	A	2961	2923	23.59
11	A	2959	2921	36.52
12	A	2946	2907	19.75
13	A	1677	1655	4.55
14	A	1481	1462	7.21
15	A	1471	1452	6.48
16	A	1470	1451	4.01
17	A	1462	1443	0.29
18	A	1453	1434	5.32
19	A	1452	1433	0.81
20	A	1403	1385	10.93
21	A	1379	1361	0.81
22	A	1374	1357	3.31
23	A	1340	1323	1.14
24	A	1299	1282	0.10
25	A	1275	1259	2.71
26	A	1267	1251	1.33
27	A	1229	1213	0.15
28	A	1146	1131	0.27
29	A	1085	1071	1.14
30	A	1041	1027	1.42
31	A	1035	1022	2.35
32	A	1023	1010	3.09
33	A	980	967	2.00
34	A	979	966	6.08
35	A	898	886	3.43
36	A	877	866	5.78
37	A	854	843	3.67
38	A	733	724	1.42
39	A	699	690	33.56
40	A	563	556	6.66
41	A	467	461	1.18
42	A	360	355	0.01
43	A	289	285	0.07
44	A	233	230	0.00
45	A	198	195	0.03
46	A	112	111	0.35
47	A	77	76	0.02
48	A	16	15	0.12

Unscaled Zero Point Vibrational Energy (zpe) 35388.9 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 34928.9 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 B97D3/6-311+G(3df,2p)

A	B	C
0.26851	0.05097	0.04674

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.405	0.989	-0.033
C2	1.988	-0.446	-0.168
C3	0.788	-0.974	0.104
C4	-0.440	-0.257	0.585
C5	-1.535	-0.171	-0.495
C6	-2.813	0.503	0.009
H7	1.598	1.636	0.318
H8	3.245	1.088	0.667
H9	2.756	1.383	-0.996
H10	2.764	-1.121	-0.532
H11	0.659	-2.044	-0.069
H12	-0.199	0.754	0.931
H13	-0.852	-0.790	1.455
H14	-1.135	0.377	-1.358
H15	-1.764	-1.182	-0.856
H16	-3.574	0.560	-0.777
H17	-3.244	-0.050	0.852
H18	-2.611	1.524	0.353

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5006	2.5475	3.1675	4.1336	5.2412	1.0925	1.0979	1.0978	2.1976	3.5003	2.7869	3.9986	3.8289	4.7730	6.0405	5.8118	5.0592
C2	1.5006		1.3391	2.5492	3.5485	4.8967	2.1728	2.1522	2.1493	1.0908	2.0809	2.7257	3.2888	3.4410	3.8852	5.6842	5.3448	5.0296
C3	2.5475	1.3391		1.5013	2.5295	3.8930	2.7411	3.2572	3.2618	2.0807	1.0913	2.1551	2.1326	2.7671	2.7346	4.7063	4.2033	4.2251
C4	3.1675	2.5492	1.5013		1.5408	2.5573	2.7943	3.9241	3.9252	3.5011	2.1973	1.0956	1.1000	2.1587	2.1653	3.5130	2.8239	2.8173
C5	4.1336	3.5485	2.5295	1.5408		1.5304	3.7066	5.0781	4.5913	4.4023	2.9158	2.1626	2.1576	1.0973	1.0981	2.1840	2.1798	2.1796
C6	5.2412	4.8967	3.8930	2.5573	1.5304		4.5643	6.1219	5.7272	5.8333	4.3064	2.7835	2.7586	2.1681	2.1654	1.0951	1.0963	1.0964
H7	1.0925	2.1728	2.7411	2.7943	3.7066	4.5643		1.7711	1.7695	3.1113	3.8173	2.0932	3.6303	3.4431	4.5414	5.3943	5.1543	4.2100
H8	1.0979	2.1522	3.2572	3.9241	5.0781	6.1219	1.7711		1.7583	2.5592	4.1281	3.4702	4.5752	4.8773	5.7073	6.9901	6.5906	5.8804
H9	1.0978	2.1493	3.2618	3.9252	4.5913	5.7272	1.7695	1.7583		2.5464	4.1234	3.5835	4.8730	4.0350	5.1997	6.3871	6.4397	5.5356
H10	2.1976	1.0908	2.0807	3.5011	4.4023	5.8333	3.1113	2.5592	2.5464		2.3445	3.7988	4.1385	4.2570	4.5400	6.5609	6.2571	6.0548
H11	3.5003	2.0809	1.0913	2.1973	2.9158	4.3064	3.8173	4.1281	4.1234	2.3445		3.0925	2.4849	3.2771	2.6897	5.0194	4.4782	4.8577
H12	2.7869	2.7257	2.1551	1.0956	2.1626	2.7835	2.0932	3.4702	3.5835	3.7988	3.0925		1.7565	2.5014	3.0655	3.7875	3.1503	2.5970
H13	3.9986	3.2888	2.1326	1.1000	2.1576	2.7586	3.6303	4.5752	4.8730	4.1385	2.4849	1.7565		3.0585	2.5160	3.7700	2.5757	3.1088
H14	3.8289	3.4410	2.7671	2.1587	1.0973	2.1681	3.4431	4.8773	4.0350	4.2570	3.2771	2.5014	3.0585		1.7551	2.5140	3.0846	2.5338
H15	4.7730	3.8852	2.7346	2.1653	1.0981	2.1654	4.5414	5.7073	5.1997	4.5400	2.6897	3.0655	2.5160	1.7551		2.5130	2.5281	3.0828
H16	6.0405	5.6842	4.7063	3.5130	2.1840	1.0951	5.3943	6.9901	6.3871	6.5609	5.0194	3.7875	3.7700	2.5140	2.5130		1.7703	1.7701
H17	5.8118	5.3448	4.2033	2.8239	2.1798	1.0963	5.1543	6.5906	6.4397	6.2571	4.4782	3.1503	2.5757	3.0846	2.5281	1.7703		1.7683
H18	5.0592	5.0296	4.2251	2.8173	2.1796	1.0964	4.2100	5.8804	5.5356	6.0548	4.8577	2.5970	3.1088	2.5338	3.0828	1.7701	1.7683

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	127.623	C1	C2	H10	115.068
C2	C1	H7	112.913	C2	C1	H8	110.746
C2	C1	H9	110.691	C2	C3	C4	127.842
C2	C3	H11	117.324	C3	C2	H10	117.309
C3	C4	C5	112.576	C3	C4	H12	111.157
C3	C4	H13	109.087	C4	C3	H11	114.815
C4	C5	C6	112.905	C4	C5	H14	108.704
C4	C5	H15	109.126	C5	C4	H12	109.182
C5	C4	H13	108.423	C5	C6	H16	111.581
C5	C6	H17	111.079	C5	C6	H18	111.058
C6	C5	H14	110.004	C6	C5	H15	109.777
H7	C1	H8	107.825	H7	C1	H9	107.875
H8	C1	H9	106.524	H12	C4	H13	106.179
H14	C5	H16	94.127	H16	C6	H17	107.738
H16	C6	H18	107.694	H17	C6	H18	107.508

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.364
2	C	-0.229
3	C	-0.089
4	C	0.031
5	C	-0.261
6	C	-0.483
7	H	0.108
8	H	0.119
9	H	0.124
10	H	0.099
11	H	0.099
12	H	0.106
13	H	0.124
14	H	0.128
15	H	0.127
16	H	0.113
17	H	0.124
18	H	0.125

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

	x	y	z	Total
	-0.092	0.267	-0.036	0.284
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.625	1.061	-0.542
y	1.061	-39.740	0.119
z	-0.542	0.119	-41.559

Traceless
	x	y	z
x	1.024	1.061	-0.542
y	1.061	0.852	0.119
z	-0.542	0.119	-1.876

Polar
3z²-r²	-3.753
x²-y²	0.115
xy	1.061
xz	-0.542
yz	0.119

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

	x	y	z
x	15.038	0.589	-0.461
y	0.589	10.971	0.043
z	-0.461	0.043	9.762

<r²> (average value of r²) Å²

<r²>	258.158
(<r²>)^1/2	16.067

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

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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