CCCBDB calculation results Page

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

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-235.324153
Energy at 298.15K	-235.315193
HF Energy	-234.173943
Nuclear repulsion energy	230.741864

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 CBS-Q

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3311	3311	69.14
2	A	3272	3272	61.31
3	A	3257	3257	28.15
4	A	3244	3244	27.29
5	A	3186	3186	1.84
6	A	3179	3179	2.46
7	A	1898	1898	0.50
8	A	1646	1646	5.87
9	A	1633	1633	2.73
10	A	1627	1627	0.03
11	A	1547	1547	0.09
12	A	1478	1478	0.65
13	A	1417	1417	0.00
14	A	1384	1384	0.24
15	A	1188	1188	0.39
16	A	1161	1161	0.44
17	A	1128	1128	0.37
18	A	1075	1075	0.75
19	A	897	897	0.65
20	A	836	836	0.63
21	A	554	554	0.17
22	A	327	327	0.01
23	A	221	221	0.00
24	A	216	216	0.03
25	A	54	54	0.02
26	B	3282	3282	27.04
27	B	3260	3260	100.50
28	B	3253	3253	9.39
29	B	3234	3234	4.69
30	B	3185	3185	73.17
31	B	3178	3178	83.96
32	B	1642	1642	1.76
33	B	1633	1633	5.35
34	B	1621	1621	1.25
35	B	1568	1568	1.38
36	B	1547	1547	2.35
37	B	1453	1453	21.44
38	B	1400	1400	0.00
39	B	1278	1278	0.07
40	B	1192	1192	8.48
41	B	1101	1101	2.33
42	B	971	971	5.77
43	B	872	872	6.02
44	B	825	825	26.69
45	B	601	601	5.23
46	B	386	386	0.87
47	B	255	255	0.03
48	B	52	52	0.04

Unscaled Zero Point Vibrational Energy (zpe) 38761.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 38761.2 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 CBS-Q

A	B	C
0.27368	0.05133	0.04894

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

Geometric Data calculated at CBS-Q

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.663	0.843
C2	-0.003	-0.663	0.843
C3	-0.003	1.606	-0.335
C4	0.003	-1.606	-0.335
C5	-1.259	2.488	-0.366
C6	1.259	-2.488	-0.366
H7	0.000	1.156	1.807
H8	-0.000	-1.156	1.807
H9	0.084	1.065	-1.272
H10	-0.084	-1.065	-1.272
H11	0.877	2.249	-0.270
H12	-0.877	-2.249	-0.270
H13	-1.222	3.191	-1.197
H14	-2.156	1.882	-0.475
H15	-1.358	3.064	0.553
H16	1.222	-3.191	-1.197
H17	2.156	-1.882	-0.475
H18	1.358	-3.064	0.553

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3252	1.5091	2.5562	2.5271	3.6010	1.0830	2.0583	2.1544	2.7321	2.1257	3.2386	3.4717	2.8083	2.7757	4.5274	3.5850	3.9763
C2	1.3252		2.5562	1.5091	3.6010	2.5271	2.0583	1.0830	2.7321	2.1544	3.2386	2.1257	4.5274	3.5850	3.9763	3.4717	2.8083	2.7757
C3	1.5091	2.5562		3.2123	1.5352	4.2843	2.1884	3.4952	1.0859	2.8317	1.0912	3.9536	2.1774	2.1758	2.1796	5.0255	4.1050	4.9449
C4	2.5562	1.5091	3.2123		4.2843	1.5352	3.4952	2.1884	2.8317	1.0859	3.9536	1.0912	5.0255	4.1050	4.9449	2.1774	2.1758	2.1796
C5	2.5271	3.6010	1.5352	4.2843		5.5769	2.8428	4.4257	2.1563	3.8502	2.1509	4.7536	1.0886	1.0882	1.0890	6.2528	5.5477	6.2066
C6	3.6010	2.5271	4.2843	1.5352	5.5769		4.4257	2.8428	3.8502	2.1563	4.7536	2.1509	6.2528	5.5477	6.2066	1.0886	1.0882	1.0890
H7	1.0830	2.0583	2.1884	3.4952	2.8428	4.4257		2.3121	3.0815	3.7972	2.5051	4.0836	3.8283	3.2225	2.6570	5.4233	4.3691	4.6075
H8	2.0583	1.0830	3.4952	2.1884	4.4257	2.8428	2.3121		3.7972	3.0815	4.0836	2.5051	5.4233	4.3691	4.6075	3.8283	3.2225	2.6570
H9	2.1544	2.7321	1.0859	2.8317	2.1563	3.8502	3.0815	3.7972		2.1360	1.7424	3.5928	2.4964	2.5144	3.0670	4.4060	3.6900	4.6906
H10	2.7321	2.1544	2.8317	1.0859	3.8502	2.1563	3.7972	3.0815	2.1360		3.5928	1.7424	4.4060	3.6900	4.6906	2.4964	2.5144	3.0670
H11	2.1257	3.2386	1.0912	3.9536	2.1509	4.7536	2.5051	4.0836	1.7424	3.5928		4.8277	2.4799	3.0618	2.5168	5.5294	4.3301	5.3982
H12	3.2386	2.1257	3.9536	1.0912	4.7536	2.1509	4.0836	2.5051	3.5928	1.7424	4.8277		5.5294	4.3301	5.3982	2.4799	3.0618	2.5168
H13	3.4717	4.5274	2.1774	5.0255	1.0886	6.2528	3.8283	5.4233	2.4964	4.4060	2.4799	5.5294		1.7626	1.7590	6.8341	6.1379	6.9890
H14	2.8083	3.5850	2.1758	4.1050	1.0882	5.5477	3.2225	4.3691	2.5144	3.6900	3.0618	4.3301	1.7626		1.7578	6.1379	5.7248	6.1545
H15	2.7757	3.9763	2.1796	4.9449	1.0890	6.2066	2.6570	4.6075	3.0670	4.6906	2.5168	5.3982	1.7590	1.7578		6.9890	6.1545	6.7036
H16	4.5274	3.4717	5.0255	2.1774	6.2528	1.0886	5.4233	3.8283	4.4060	2.4964	5.5294	2.4799	6.8341	6.1379	6.9890		1.7626	1.7590
H17	3.5850	2.8083	4.1050	2.1758	5.5477	1.0882	4.3691	3.2225	3.6900	2.5144	4.3301	3.0618	6.1379	5.7248	6.1545	1.7626		1.7578
H18	3.9763	2.7757	4.9449	2.1796	6.2066	1.0890	4.6075	2.6570	4.6906	3.0670	5.3982	2.5168	6.9890	6.1545	6.7036	1.7590	1.7578

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	128.700	C1	C2	H8	117.108
C1	C3	C5	112.217	C1	C3	H9	111.198
C1	C3	H11	108.605	C2	C1	C3	128.700
C2	C1	H7	117.108	C2	C4	C6	112.217
C2	C4	H10	111.198	C2	C4	H12	108.605
C3	C1	H7	114.189	C3	C5	H13	111.025
C3	C5	H14	110.925	C3	C5	H15	111.173
C4	C2	H8	114.189	C4	C6	H16	111.025
C4	C6	H17	110.925	C4	C6	H18	111.173
C5	C3	H9	109.505	C5	C3	H11	108.786
C6	C4	H10	109.505	C6	C4	H12	108.786
H9	C3	H11	106.325	H10	C4	H12	106.325
H13	C5	H14	108.135	H13	C5	H15	107.752
H14	C5	H15	107.683	H16	C6	H17	108.135
H16	C6	H18	107.752	H17	C6	H18	107.683

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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