CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A

Energy calculated at QCISD/6-31G**

	hartrees
Energy at 0K	-235.127268
Energy at 298.15K	-235.139651
HF Energy	-234.194940
Nuclear repulsion energy	230.906994

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 QCISD/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3211	3023	61.10
2	A	3189	3002	6.27
3	A	3185	2998	71.28
4	A	3166	2980	0.14
5	A	3102	2920	1.34
6	A	3097	2916	4.25
7	A	1772	1668	0.44
8	A	1567	1476	5.63
9	A	1557	1465	2.25
10	A	1550	1459	0.01
11	A	1466	1380	0.11
12	A	1397	1315	0.40
13	A	1341	1262	0.00
14	A	1312	1235	0.20
15	A	1123	1057	0.40
16	A	1104	1039	0.30
17	A	1049	988	0.24
18	A	1009	950	0.66
19	A	867	816	0.73
20	A	794	747	0.46
21	A	519	488	0.16
22	A	319	300	0.01
23	A	214	202	0.00
24	A	199	187	0.01
25	A	40	38	0.01
26	B	3189	3003	82.51
27	B	3186	2999	11.48
28	B	3181	2995	0.68
29	B	3151	2966	8.25
30	B	3101	2919	59.90
31	B	3095	2914	54.31
32	B	1563	1472	1.58
33	B	1557	1465	5.34
34	B	1539	1449	0.44
35	B	1485	1398	2.33
36	B	1466	1380	1.37
37	B	1377	1296	14.86
38	B	1326	1249	0.03
39	B	1212	1141	0.13
40	B	1130	1064	5.89
41	B	1074	1011	1.67
42	B	937	882	4.11
43	B	828	780	2.94
44	B	772	727	26.17
45	B	568	535	4.26
46	B	367	346	0.64
47	B	246	232	0.03
48	B	41	38	0.05

Unscaled Zero Point Vibrational Energy (zpe) 37268.1 cm^-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 35084.2 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 QCISD/6-31G**

A	B	C
0.28049	0.05087	0.04847

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

Geometric Data calculated at QCISD/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.671	0.865
C2	-0.006	-0.671	0.865
C3	-0.006	1.595	-0.325
C4	0.006	-1.595	-0.325
C5	-1.290	2.430	-0.390
C6	1.290	-2.430	-0.390
H7	0.000	1.173	1.829
H8	-0.000	-1.173	1.829
H9	0.114	1.035	-1.254
H10	-0.114	-1.035	-1.254
H11	0.855	2.268	-0.257
H12	-0.855	-2.268	-0.257
H13	-1.267	3.123	-1.232
H14	-2.162	1.784	-0.502
H15	-1.421	3.013	0.523
H16	1.267	-3.123	-1.232
H17	2.162	-1.784	-0.502
H18	1.421	-3.013	0.523

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3420	1.5066	2.5594	2.5192	3.5831	1.0875	2.0812	2.1524	2.7230	2.1288	3.2618	3.4686	2.7937	2.7634	4.5150	3.5417	3.9611
C2	1.3420		2.5594	1.5066	3.5831	2.5192	2.0812	1.0875	2.7230	2.1524	3.2618	2.1288	4.5150	3.5417	3.9611	3.4686	2.7937	2.7634
C3	1.5066	2.5594		3.1899	1.5332	4.2285	2.1955	3.5078	1.0907	2.7916	1.0949	3.9562	2.1795	2.1720	2.1759	4.9703	4.0182	4.8976
C4	2.5594	1.5066	3.1899		4.2285	1.5332	3.5078	2.1955	2.7916	1.0907	3.9562	1.0949	4.9703	4.0182	4.8976	2.1795	2.1720	2.1759
C5	2.5192	3.5831	1.5332	4.2285		5.5018	2.8583	4.4238	2.1592	3.7597	2.1552	4.7200	1.0912	1.0909	1.0917	6.1712	5.4482	6.1486
C6	3.5831	2.5192	4.2285	1.5332	5.5018		4.4238	2.8583	3.7597	2.1592	4.7200	2.1552	6.1712	5.4482	6.1486	1.0912	1.0909	1.0917
H7	1.0875	2.0812	2.1955	3.5078	2.8583	4.4238		2.3465	3.0883	3.7944	2.5066	4.1146	3.8448	3.2378	2.6665	5.4256	4.3417	4.6093
H8	2.0812	1.0875	3.5078	2.1955	4.4238	2.8583	2.3465		3.7944	3.0883	4.1146	2.5066	5.4256	4.3417	4.6093	3.8448	3.2378	2.6665
H9	2.1524	2.7230	1.0907	2.7916	2.1592	3.7597	3.0883	3.7944		2.0835	1.7499	3.5845	2.5037	2.5116	3.0703	4.3156	3.5647	4.6102
H10	2.7230	2.1524	2.7916	1.0907	3.7597	2.1592	3.7944	3.0883	2.0835		3.5845	1.7499	4.3156	3.5647	4.6102	2.5037	2.5116	3.0703
H11	2.1288	3.2618	1.0949	3.9562	2.1552	4.7200	2.5066	4.1146	1.7499	3.5845		4.8484	2.4871	3.0656	2.5189	5.4946	4.2648	5.3684
H12	3.2618	2.1288	3.9562	1.0949	4.7200	2.1552	4.1146	2.5066	3.5845	1.7499	4.8484		5.4946	4.2648	5.3684	2.4871	3.0656	2.5189
H13	3.4686	4.5150	2.1795	4.9703	1.0912	6.1712	3.8448	5.4256	2.5037	4.3156	2.4871	5.4946		1.7688	1.7658	6.7412	6.0310	6.9254
H14	2.7937	3.5417	2.1720	4.0182	1.0909	5.4482	3.2378	4.3417	2.5116	3.5647	3.0656	4.2648	1.7688		1.7635	6.0310	5.6060	6.0744
H15	2.7634	3.9611	2.1759	4.8976	1.0917	6.1486	2.6665	4.6093	3.0703	4.6102	2.5189	5.3684	1.7658	1.7635		6.9254	6.0744	6.6622
H16	4.5150	3.4686	4.9703	2.1795	6.1712	1.0912	5.4256	3.8448	4.3156	2.5037	5.4946	2.4871	6.7412	6.0310	6.9254		1.7688	1.7658
H17	3.5417	2.7937	4.0182	2.1720	5.4482	1.0909	4.3417	3.2378	3.5647	2.5116	4.2648	3.0656	6.0310	5.6060	6.0744	1.7688		1.7635
H18	3.9611	2.7634	4.8976	2.1759	6.1486	1.0917	4.6093	2.6665	4.6102	3.0703	5.3684	2.5189	6.9254	6.0744	6.6622	1.7658	1.7635

picture of (Z)-hex-3-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.819	C1	C2	H8	117.502
C1	C3	C5	111.935	C1	C3	H9	110.919
C1	C3	H11	108.795	C2	C1	C3	127.819
C2	C1	H7	117.502	C2	C4	C6	111.935
C2	C4	H10	110.919	C2	C4	H12	108.795
C3	C1	H7	114.665	C3	C5	H13	111.175
C3	C5	H14	110.590	C3	C5	H15	110.858
C4	C2	H8	114.665	C4	C6	H16	111.175
C4	C6	H17	110.590	C4	C6	H18	110.858
C5	C3	H9	109.597	C5	C3	H11	109.040
C6	C4	H10	109.597	C6	C4	H12	109.040
H9	C3	H11	106.379	H10	C4	H12	106.379
H13	C5	H14	108.309	H13	C5	H15	107.986
H14	C5	H15	107.800	H16	C6	H17	108.309
H16	C6	H18	107.986	H17	C6	H18	107.800

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ ((Z)-hex-3-ene)

using model chemistry: QCISD/6-31G**

States and conformations

	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-3-ene)

using model chemistry: QCISD/6-31G**

States and conformations

All results from a given calculation for C₆H₁₂ ((Z)-hex-3-ene)