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/cc-pVTZ

	hartrees
Energy at 0K	-235.856745
Energy at 298.15K
HF Energy	-235.856745
Nuclear repulsion energy	229.811991

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3043	39.08
2	A'	3155	3016	8.07
3	A'	3140	3002	10.76
4	A'	3127	2989	38.41
5	A'	3050	2916	28.37
6	A'	3046	2912	57.37
7	A'	3045	2911	12.59
8	A'	3027	2894	10.80
9	A'	1757	1680	4.82
10	A'	1503	1437	5.51
11	A'	1498	1432	5.25
12	A'	1490	1424	1.50
13	A'	1472	1407	1.52
14	A'	1456	1392	6.64
15	A'	1420	1358	5.70
16	A'	1414	1352	1.74
17	A'	1390	1328	0.32
18	A'	1312	1254	5.87
19	A'	1288	1232	2.03
20	A'	1166	1115	0.18
21	A'	1098	1050	1.76
22	A'	1076	1029	1.56
23	A'	1012	968	5.45
24	A'	935	894	4.42
25	A'	913	873	6.06
26	A'	602	575	4.67
27	A'	401	383	0.12
28	A'	293	280	0.06
29	A'	140	134	0.04
30	A"	3115	2978	58.84
31	A"	3103	2966	17.67
32	A"	3083	2947	20.13
33	A"	3053	2919	6.29
34	A"	1510	1443	7.71
35	A"	1487	1422	5.03
36	A"	1333	1275	0.36
37	A"	1265	1209	0.15
38	A"	1117	1067	0.40
39	A"	1068	1021	1.50
40	A"	999	955	0.14
41	A"	882	844	3.90
42	A"	740	707	0.48
43	A"	648	620	37.40
44	A"	414	396	0.09
45	A"	236	226	0.00
46	A"	107	102	0.25
47	A"	59	57	0.11
48	A"	98i	93i	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36264.1 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 34668.5 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 wB97X-D/cc-pVTZ

A	B	C
0.34251	0.04712	0.04272

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.819	-2.072	0.000
C2	0.325	-2.082	0.000
C3	-0.458	-1.014	0.000
C4	0.000	0.418	0.000
C5	-1.158	1.410	0.000
C6	-0.690	2.858	0.000
H7	2.228	-1.062	0.000
H8	2.211	-2.593	0.877
H9	2.211	-2.593	-0.877
H10	-0.145	-3.059	0.000
H11	-1.532	-1.172	0.000
H12	0.635	0.609	-0.872
H13	0.635	0.609	0.872
H14	-1.788	1.227	0.875
H15	-1.788	1.227	-0.875
H16	-1.533	3.549	0.000
H17	-0.083	3.073	0.881
H18	-0.083	3.073	-0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4945	2.5116	3.0843	4.5816	5.5315	1.0892	1.0923	1.0923	2.1985	3.4703	3.0575	3.0575	4.9655	4.9655	6.5443	5.5552	5.5552
C2	1.4945		1.3246	2.5213	3.7940	5.0425	2.1590	2.1413	2.1413	1.0845	2.0680	2.8451	2.8451	4.0216	4.0216	5.9289	5.2450	5.2450
C3	2.5116	1.3246		1.5036	2.5230	3.8780	2.6868	3.2226	3.2226	2.0694	1.0855	2.1417	2.1417	2.7478	2.7478	4.6870	4.1969	4.1969
C4	3.0843	2.5213	1.5036		1.5246	2.5348	2.6754	3.8371	3.8371	3.4807	2.2084	1.0952	1.0952	2.1479	2.1479	3.4852	2.7977	2.7977
C5	4.5816	3.7940	2.5230	1.5246		1.5207	4.1928	5.3048	5.3048	4.5829	2.6095	2.1487	2.1487	1.0933	1.0933	2.1707	2.1668	2.1668
C6	5.5315	5.0425	3.8780	2.5348	1.5207		4.8869	6.2361	6.2361	5.9417	4.1165	2.7520	2.7520	2.1515	2.1515	1.0898	1.0917	1.0917
H7	1.0892	2.1590	2.6868	2.6754	4.1928	4.8869		1.7640	1.7640	3.1014	3.7618	2.4679	2.4679	4.7043	4.7043	5.9503	4.8180	4.8180
H8	1.0923	2.1413	3.2226	3.8371	5.3048	6.2361	1.7640		1.7537	2.5563	4.0981	3.9736	3.5682	5.5293	5.8000	7.2456	6.1119	6.3597
H9	1.0923	2.1413	3.2226	3.8371	5.3048	6.2361	1.7640	1.7537		2.5563	4.0981	3.5682	3.9736	5.8000	5.5293	7.2456	6.3597	6.1119
H10	2.1985	1.0845	2.0694	3.4807	4.5829	5.9417	3.1014	2.5563	2.5563		2.3421	3.8498	3.8498	4.6724	4.6724	6.7519	6.1950	6.1950
H11	3.4703	2.0680	1.0855	2.2084	2.6095	4.1165	3.7618	4.0981	4.0981	2.3421		2.9372	2.9372	2.5658	2.5658	4.7206	4.5710	4.5710
H12	3.0575	2.8451	2.1417	1.0952	2.1487	2.7520	2.4679	3.9736	3.5682	3.8498	2.9372		1.7437	3.0497	2.5001	3.7553	3.1079	2.5663
H13	3.0575	2.8451	2.1417	1.0952	2.1487	2.7520	2.4679	3.5682	3.9736	3.8498	2.9372	1.7437		2.5001	3.0497	3.7553	2.5663	3.1079
H14	4.9655	4.0216	2.7478	2.1479	1.0933	2.1515	4.7043	5.5293	5.8000	4.6724	2.5658	3.0497	2.5001		1.7491	2.4943	2.5129	3.0654
H15	4.9655	4.0216	2.7478	2.1479	1.0933	2.1515	4.7043	5.8000	5.5293	4.6724	2.5658	2.5001	3.0497	1.7491		2.4943	3.0654	2.5129
H16	6.5443	5.9289	4.6870	3.4852	2.1707	1.0898	5.9503	7.2456	7.2456	6.7519	4.7206	3.7553	3.7553	2.4943	2.4943		1.7624	1.7624
H17	5.5552	5.2450	4.1969	2.7977	2.1668	1.0917	4.8180	6.1119	6.3597	6.1950	4.5710	3.1079	2.5663	2.5129	3.0654	1.7624		1.7623
H18	5.5552	5.2450	4.1969	2.7977	2.1668	1.0917	4.8180	6.3597	6.1119	6.1950	4.5710	2.5663	3.1079	3.0654	2.5129	1.7624	1.7623

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	125.873	C1	C2	H10	116.058
C2	C1	H7	112.415	C2	C1	H8	110.785
C2	C1	H9	110.785	C2	C3	C4	126.008
C2	C3	H11	117.858	C3	C2	H10	118.069
C3	C4	C5	112.849	C3	C4	H12	110.002
C3	C4	H13	110.002	C4	C3	H11	116.135
C4	C5	C6	112.684	C4	C5	H14	109.149
C4	C5	H15	109.149	C5	C4	H12	109.106
C5	C4	H13	109.106	C5	C6	H16	111.451
C5	C6	H17	111.012	C5	C6	H18	111.012
C6	C5	H14	109.704	C6	C5	H15	109.704
H7	C1	H8	107.921	H7	C1	H9	107.921
H8	C1	H9	106.787	H12	C4	H13	105.508
H14	C5	H16	93.791	H16	C6	H17	107.782
H16	C6	H18	107.782	H17	C6	H18	107.632

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.250
2	C	-0.132
3	C	-0.181
4	C	-0.135
5	C	-0.174
6	C	-0.281
7	H	0.090
8	H	0.092
9	H	0.092
10	H	0.118
11	H	0.122
12	H	0.097
13	H	0.097
14	H	0.092
15	H	0.092
16	H	0.094
17	H	0.084
18	H	0.084

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

	x	y	z	Total
	0.226	0.136	0.000	0.264
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.940	-0.855	0.000
y	-0.855	-39.256	0.000
z	0.000	0.000	-40.834

Traceless
	x	y	z
x	1.105	-0.855	0.000
y	-0.855	0.631	0.000
z	0.000	0.000	-1.736

Polar
3z²-r²	-3.472
x²-y²	0.317
xy	-0.855
xz	0.000
yz	0.000

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

	x	y	z
x	11.071	-1.795	0.000
y	-1.795	13.213	0.000
z	0.000	0.000	8.327

<r²> (average value of r²) Å²

<r²>	271.694
(<r²>)^1/2	16.483

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-235.858325
Energy at 298.15K	-235.870834
HF Energy	-235.858325
Nuclear repulsion energy	230.973271

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3033	47.95
2	A	3150	3011	11.85
3	A	3141	3003	10.59
4	A	3126	2989	36.81
5	A	3117	2980	61.01
6	A	3100	2963	18.16
7	A	3098	2962	12.30
8	A	3076	2940	6.21
9	A	3049	2915	26.10
10	A	3046	2912	52.86
11	A	3045	2911	17.14
12	A	3031	2898	17.27
13	A	1766	1688	2.98
14	A	1524	1457	8.36
15	A	1514	1447	7.47
16	A	1512	1445	4.43
17	A	1507	1441	1.34
18	A	1498	1432	0.77
19	A	1490	1425	5.88
20	A	1460	1396	10.27
21	A	1433	1370	3.07
22	A	1414	1352	3.10
23	A	1393	1332	0.05
24	A	1335	1276	0.01
25	A	1321	1263	0.74
26	A	1308	1250	1.71
27	A	1269	1213	0.22
28	A	1184	1132	0.47
29	A	1130	1080	0.92
30	A	1078	1030	1.58
31	A	1077	1029	2.11
32	A	1069	1022	1.84
33	A	1038	992	1.05
34	A	1013	968	7.77
35	A	929	889	3.70
36	A	917	877	6.79
37	A	889	850	4.15
38	A	771	737	2.12
39	A	739	707	32.83
40	A	581	555	6.98
41	A	484	463	0.91
42	A	374	358	0.00
43	A	299	286	0.06
44	A	274	262	0.00
45	A	210	201	0.06
46	A	156	149	0.28
47	A	112	107	0.05
48	A	63	60	0.07

Unscaled Zero Point Vibrational Energy (zpe) 36641.0 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 35028.8 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 wB97X-D/cc-pVTZ

A	B	C
0.28222	0.05028	0.04631

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.464	0.945	-0.074
C2	1.984	-0.471	-0.140
C3	0.771	-0.930	0.135
C4	-0.435	-0.151	0.561
C5	-1.572	-0.236	-0.460
C6	-2.827	0.499	-0.007
H7	1.685	1.645	0.221
H8	3.285	1.037	0.640
H9	2.852	1.263	-1.044
H10	2.729	-1.195	-0.453
H11	0.606	-1.997	0.015
H12	-0.189	0.898	0.736
H13	-0.794	-0.546	1.517
H14	-1.222	0.175	-1.409
H15	-1.807	-1.287	-0.649
H16	-3.618	0.435	-0.755
H17	-3.212	0.078	0.924
H18	-2.620	1.556	0.169

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4962	2.5352	3.1630	4.2231	5.3101	1.0879	1.0920	1.0920	2.1899	3.4806	2.7738	3.9202	3.9956	4.8530	6.1407	5.8280	5.1261
C2	1.4962		1.3266	2.5388	3.5787	4.9101	2.1668	2.1388	2.1390	1.0851	2.0623	2.7133	3.2360	3.5088	3.9114	5.7080	5.3328	5.0401
C3	2.5352	1.3266		1.4974	2.5148	3.8738	2.7337	3.2326	3.2453	2.0615	1.0860	2.1501	2.1230	2.7528	2.7175	4.6810	4.1837	4.2046
C4	3.1630	2.5388	1.4974		1.5308	2.5433	2.7982	3.9056	3.9213	3.4824	2.1890	1.0909	1.0950	2.1467	2.1535	3.4935	2.8106	2.8002
C5	4.2231	3.5787	2.5148	1.5308		1.5232	3.8220	5.1405	4.7079	4.4066	2.8414	2.1517	2.1465	1.0923	1.0930	2.1728	2.1686	2.1691
C6	5.3101	4.9101	3.8738	2.5433	1.5232		4.6604	6.1697	5.8235	5.8255	4.2451	2.7699	2.7468	2.1557	2.1546	1.0900	1.0916	1.0914
H7	1.0879	2.1668	2.7337	2.7982	3.8220	4.6604		1.7623	1.7630	3.1001	3.8037	2.0815	3.5528	3.6425	4.6412	5.5253	5.1891	4.3057
H8	1.0920	2.1388	3.2326	3.9056	5.1405	6.1697	1.7623		1.7531	2.5478	4.0956	3.4777	4.4627	5.0260	5.7438	7.0679	6.5738	5.9462
H9	1.0920	2.1390	3.2453	3.9213	4.7079	5.8235	1.7630	1.7531		2.5313	4.0979	3.5423	4.8088	4.2331	5.3258	6.5291	6.4848	5.6125
H10	2.1899	1.0851	2.0615	3.4824	4.4066	5.8255	3.1001	2.5478	2.5313		2.3164	3.7823	4.0884	4.2898	4.5407	6.5593	6.2301	6.0468
H11	3.4806	2.0623	1.0860	2.1890	2.8414	4.2451	3.8037	4.0956	4.0979	2.3164		3.0874	2.5147	3.1769	2.6019	4.9347	4.4403	4.8019
H12	2.7738	2.7133	2.1501	1.0909	2.1517	2.7699	2.0815	3.4777	3.5423	3.7823	3.0874		1.7491	2.4887	3.0510	3.7675	3.1383	2.5818
H13	3.9202	3.2360	2.1230	1.0950	2.1465	2.7468	3.5528	4.4627	4.8088	4.0884	2.5147	1.7491		3.0438	2.5029	3.7539	2.5666	3.0928
H14	3.9956	3.5088	2.7528	2.1467	1.0923	2.1557	3.6425	5.0260	4.2331	4.2898	3.1769	2.4887	3.0438		1.7484	2.4967	3.0680	2.5203
H15	4.8530	3.9114	2.7175	2.1535	1.0930	2.1546	4.6412	5.7438	5.3258	4.5407	2.6019	3.0510	2.5029	1.7484		2.5009	2.5124	3.0679
H16	6.1407	5.7080	4.6810	3.4935	2.1728	1.0900	5.5253	7.0679	6.5291	6.5593	4.9347	3.7675	3.7539	2.4967	2.5009		1.7630	1.7623
H17	5.8280	5.3328	4.1837	2.8106	2.1686	1.0916	5.1891	6.5738	6.4848	6.2301	4.4403	3.1383	2.5666	3.0680	2.5124	1.7630		1.7618
H18	5.1261	5.0401	4.2046	2.8002	2.1691	1.0914	4.3057	5.9462	5.6125	6.0468	4.8019	2.5818	3.0928	2.5203	3.0679	1.7623	1.7618

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	127.725	C1	C2	H10	115.150
C2	C1	H7	113.014	C2	C1	H8	110.482
C2	C1	H9	110.501	C2	C3	C4	127.950
C2	C3	H11	117.119	C3	C2	H10	117.125
C3	C4	C5	112.285	C3	C4	H12	111.376
C3	C4	H13	108.966	C4	C3	H11	114.909
C4	C5	C6	112.766	C4	C5	H14	108.699
C4	C5	H15	109.185	C5	C4	H12	109.169
C5	C4	H13	108.528	C5	C6	H16	111.417
C5	C6	H17	110.990	C5	C6	H18	111.038
C6	C5	H14	109.915	C6	C5	H15	109.788
H7	C1	H8	107.881	H7	C1	H9	107.943
H8	C1	H9	106.775	H12	C4	H13	106.301
H14	C5	H16	93.861	H16	C6	H17	107.827
H16	C6	H18	107.782	H17	C6	H18	107.619

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.246
2	C	-0.140
3	C	-0.170
4	C	-0.158
5	C	-0.151
6	C	-0.277
7	H	0.088
8	H	0.092
9	H	0.091
10	H	0.117
11	H	0.120
12	H	0.097
13	H	0.098
14	H	0.092
15	H	0.087
16	H	0.093
17	H	0.083
18	H	0.084

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

	x	y	z	Total
	-0.057	0.223	-0.030	0.232
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.886	0.922	-0.575
y	0.922	-39.157	0.020
z	-0.575	0.020	-41.038

Traceless
	x	y	z
x	1.212	0.922	-0.575
y	0.922	0.805	0.020
z	-0.575	0.020	-2.017

Polar
3z²-r²	-4.034
x²-y²	0.271
xy	0.922
xz	-0.575
yz	0.020

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

	x	y	z
x	13.904	0.634	-0.549
y	0.634	10.063	0.042
z	-0.549	0.042	8.741

<r²> (average value of r²) Å²

<r²>	259.160
(<r²>)^1/2	16.098

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

using model chemistry: wB97X-D/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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