CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-235.775528
Energy at 298.15K	-235.787854
HF Energy	-235.775528
Nuclear repulsion energy	230.041138

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3038	49.29
2	A	3128	3019	1.16
3	A	3123	3014	61.69
4	A	3094	2985	4.52
5	A	3039	2933	0.48
6	A	3025	2920	6.29
7	A	1746	1685	1.42
8	A	1478	1426	9.09
9	A	1466	1415	3.43
10	A	1457	1406	0.24
11	A	1389	1341	0.12
12	A	1332	1286	0.66
13	A	1293	1247	0.05
14	A	1261	1217	0.13
15	A	1084	1046	0.38
16	A	1063	1026	1.32
17	A	1033	997	0.09
18	A	1004	969	0.89
19	A	855	825	1.83
20	A	779	752	0.72
21	A	514	496	0.34
22	A	304	293	0.00
23	A	204	197	0.00
24	A	196	189	0.05
25	A	62	60	0.01
26	B	3129	3019	68.58
27	B	3125	3016	1.54
28	B	3120	3011	1.74
29	B	3086	2978	5.94
30	B	3039	2933	72.79
31	B	3024	2918	47.52
32	B	1477	1426	3.49
33	B	1466	1415	8.33
34	B	1450	1399	0.65
35	B	1426	1376	2.64
36	B	1389	1340	1.91
37	B	1311	1266	13.70
38	B	1273	1229	0.36
39	B	1170	1129	0.06
40	B	1087	1049	6.65
41	B	1053	1016	3.45
42	B	915	883	8.34
43	B	810	782	5.38
44	B	754	728	28.40
45	B	566	546	6.43
46	B	357	344	0.85
47	B	240	232	0.05
48	B	53	51	0.12

Unscaled Zero Point Vibrational Energy (zpe) 36198.2 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 34931.3 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 B3PW91/cc-pVDZ

A	B	C
0.29239	0.04974	0.04740

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.670	0.845
C2	-0.004	-0.670	0.845
C3	-0.004	1.597	-0.336
C4	0.004	-1.597	-0.336
C5	-1.240	2.501	-0.366
C6	1.240	-2.501	-0.366
H7	0.000	1.171	1.822
H8	-0.000	-1.171	1.822
H9	0.067	1.033	-1.278
H10	-0.067	-1.033	-1.278
H11	0.899	2.234	-0.292
H12	-0.899	-2.234	-0.292
H13	-1.199	3.206	-1.212
H14	-2.163	1.908	-0.461
H15	-1.323	3.096	0.559
H16	1.199	-3.206	-1.212
H17	2.163	-1.908	-0.461
H18	1.323	-3.096	0.559

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3410	1.5010	2.5567	2.5232	3.6130	1.0981	2.0847	2.1548	2.7228	2.1300	3.2470	3.4792	2.8172	2.7795	4.5478	3.6079	4.0006
C2	1.3410		2.5567	1.5010	3.6130	2.5232	2.0847	1.0981	2.7228	2.1548	3.2470	2.1300	4.5478	3.6079	4.0006	3.4792	2.8172	2.7795
C3	1.5010	2.5567		3.1948	1.5313	4.2836	2.1997	3.5100	1.1013	2.7945	1.1061	3.9346	2.1865	2.1849	2.1874	5.0285	4.1235	4.9586
C4	2.5567	1.5010	3.1948		4.2836	1.5313	3.5100	2.1997	2.7945	1.1013	3.9346	1.1061	5.0285	4.1235	4.9586	2.1865	2.1849	2.1874
C5	2.5232	3.6130	1.5313	4.2836		5.5837	2.8455	4.4510	2.1674	3.8337	2.1573	4.7480	1.1015	1.1017	1.1026	6.2638	5.5710	6.2252
C6	3.6130	2.5232	4.2836	1.5313	5.5837		4.4510	2.8455	3.8337	2.1674	4.7480	2.1573	6.2638	5.5710	6.2252	1.1015	1.1017	1.1026
H7	1.0981	2.0847	2.1997	3.5100	2.8455	4.4510		2.3418	3.1045	3.8045	2.5312	4.1074	3.8449	3.2310	2.6556	5.4587	4.4016	4.6421
H8	2.0847	1.0981	3.5100	2.1997	4.4510	2.8455	2.3418		3.8045	3.1045	4.1074	2.5312	5.4587	4.4016	4.6421	3.8449	3.2310	2.6556
H9	2.1548	2.7228	1.1013	2.7945	2.1674	3.8337	3.1045	3.8045		2.0695	1.7633	3.5463	2.5158	2.5314	3.0927	4.3875	3.7028	4.6900
H10	2.7228	2.1548	2.7945	1.1013	3.8337	2.1674	3.8045	3.1045	2.0695		3.5463	1.7633	4.3875	3.7028	4.6900	2.5158	2.5314	3.0927
H11	2.1300	3.2470	1.1061	3.9346	2.1573	4.7480	2.5312	4.1074	1.7633	3.5463		4.8160	2.4885	3.0846	2.5312	5.5250	4.3338	5.4135
H12	3.2470	2.1300	3.9346	1.1061	4.7480	2.1573	4.1074	2.5312	3.5463	1.7633	4.8160		5.5250	4.3338	5.4135	2.4885	3.0846	2.5312
H13	3.4792	4.5478	2.1865	5.0285	1.1015	6.2638	3.8449	5.4587	2.5158	4.3875	2.4885	5.5250		1.7827	1.7786	6.8453	6.1660	7.0146
H14	2.8172	3.6079	2.1849	4.1235	1.1017	5.5710	3.2310	4.4016	2.5314	3.7028	3.0846	4.3338	1.7827		1.7766	6.1660	5.7693	6.1835
H15	2.7795	4.0006	2.1874	4.9586	1.1026	6.2252	2.6556	4.6421	3.0927	4.6900	2.5312	5.4135	1.7786	1.7766		7.0146	6.1835	6.7332
H16	4.5478	3.4792	5.0285	2.1865	6.2638	1.1015	5.4587	3.8449	4.3875	2.5158	5.5250	2.4885	6.8453	6.1660	7.0146		1.7827	1.7786
H17	3.6079	2.8172	4.1235	2.1849	5.5710	1.1017	4.4016	3.2310	3.7028	2.5314	4.3338	3.0846	6.1660	5.7693	6.1835	1.7827		1.7766
H18	4.0006	2.7795	4.9586	2.1874	6.2252	1.1026	4.6421	2.6556	4.6900	3.0927	5.4135	2.5312	7.0146	6.1835	6.7332	1.7786	1.7766

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	128.134	C1	C2	H8	117.110
C1	C3	C5	112.632	C1	C3	H9	110.866
C1	C3	H11	108.625	C2	C1	C3	128.134
C2	C1	H7	117.110	C2	C4	C6	112.632
C2	C4	H10	110.866	C2	C4	H12	108.625
C3	C1	H7	114.747	C3	C5	H13	111.252
C3	C5	H14	111.109	C3	C5	H15	111.259
C4	C2	H8	114.747	C4	C6	H16	111.252
C4	C6	H17	111.109	C4	C6	H18	111.259
C5	C3	H9	109.755	C5	C3	H11	108.685
C6	C4	H10	109.755	C6	C4	H12	108.685
H9	C3	H11	106.031	H10	C4	H12	106.031
H13	C5	H14	108.029	H13	C5	H15	107.596
H14	C5	H15	107.418	H16	C6	H17	108.029
H16	C6	H18	107.596	H17	C6	H18	107.418

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.069
2	C	-0.069
3	C	-0.051
4	C	-0.051
5	C	-0.089
6	C	-0.089
7	H	0.006
8	H	0.006
9	H	0.030
10	H	0.030
11	H	0.046
12	H	0.046
13	H	0.037
14	H	0.048
15	H	0.042
16	H	0.037
17	H	0.048
18	H	0.042

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

	x	y	z	Total
	0.000	0.000	-0.269	0.269
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.232	0.465	0.000
y	0.465	-38.113	0.000
z	0.000	0.000	-38.936

Traceless
	x	y	z
x	-2.708	0.465	0.000
y	0.465	1.971	0.000
z	0.000	0.000	0.737

Polar
3z²-r²	1.474
x²-y²	-3.119
xy	0.465
xz	0.000
yz	0.000

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

	x	y	z
x	8.215	-1.065	0.000
y	-1.065	13.531	0.000
z	0.000	0.000	9.245

<r²> (average value of r²) Å²

<r²>	258.986
(<r²>)^1/2	16.093

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

using model chemistry: B3PW91/cc-pVDZ

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: B3PW91/cc-pVDZ

States and conformations

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