CCCBDB calculation results Page

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

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-235.937105
Energy at 298.15K	-235.949460
HF Energy	-235.937105
Nuclear repulsion energy	230.520383

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3130	3022	52.48
2	A	3098	2991	13.91
3	A	3094	2987	68.92
4	A	3074	2967	0.01
5	A	3029	2924	0.34
6	A	3010	2906	4.34
7	A	1721	1661	1.63
8	A	1513	1461	11.18
9	A	1502	1450	3.59
10	A	1495	1443	0.02
11	A	1415	1367	0.18
12	A	1354	1307	0.24
13	A	1310	1265	0.07
14	A	1282	1238	0.18
15	A	1093	1055	0.58
16	A	1079	1042	0.87
17	A	1021	985	0.13
18	A	1003	968	1.04
19	A	845	816	1.22
20	A	786	759	0.61
21	A	517	499	0.19
22	A	304	293	0.00
23	A	207	200	0.00
24	A	200	193	0.03
25	A	58	56	0.01
26	B	3107	3000	22.41
27	B	3097	2990	65.89
28	B	3091	2984	0.54
29	B	3062	2956	5.82
30	B	3028	2923	73.33
31	B	3009	2905	46.23
32	B	1510	1457	3.97
33	B	1502	1450	9.60
34	B	1486	1435	2.04
35	B	1447	1397	4.73
36	B	1413	1365	3.42
37	B	1337	1290	9.49
38	B	1293	1248	0.21
39	B	1180	1139	0.15
40	B	1098	1060	7.80
41	B	1028	993	3.64
42	B	911	880	7.62
43	B	818	789	6.13
44	B	755	729	35.99
45	B	569	550	5.22
46	B	363	351	1.03
47	B	237	229	0.05
48	B	51	50	0.13

Unscaled Zero Point Vibrational Energy (zpe) 36264.9 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 35010.1 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 B3LYP/TZVP

A	B	C
0.29238	0.04984	0.04752

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.667	0.846
C2	-0.003	-0.667	0.846
C3	-0.003	1.597	-0.334
C4	0.003	-1.597	-0.334
C5	-1.249	2.495	-0.368
C6	1.249	-2.495	-0.368
H7	0.001	1.165	1.814
H8	-0.001	-1.165	1.814
H9	0.072	1.041	-1.270
H10	-0.072	-1.041	-1.270
H11	0.887	2.235	-0.283
H12	-0.887	-2.235	-0.283
H13	-1.203	3.198	-1.204
H14	-2.158	1.900	-0.474
H15	-1.340	3.078	0.552
H16	1.203	-3.198	-1.204
H17	2.158	-1.900	-0.474
H18	1.340	-3.078	0.552

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3336	1.5023	2.5526	2.5271	3.6090	1.0885	2.0718	2.1500	2.7203	2.1244	3.2382	3.4732	2.8168	2.7754	4.5360	3.6016	3.9866
C2	1.3336		2.5526	1.5023	3.6090	2.5271	2.0718	1.0885	2.7203	2.1500	3.2382	2.1244	4.5360	3.6016	3.9866	3.4732	2.8168	2.7754
C3	1.5023	2.5526		3.1937	1.5359	4.2797	2.1904	3.4986	1.0915	2.8000	1.0964	3.9324	2.1815	2.1801	2.1824	5.0200	4.1132	4.9437
C4	2.5526	1.5023	3.1937		4.2797	1.5359	3.4986	2.1904	2.8000	1.0915	3.9324	1.0964	5.0200	4.1132	4.9437	2.1815	2.1801	2.1824
C5	2.5271	3.6090	1.5359	4.2797		5.5808	2.8446	4.4405	2.1618	3.8346	2.1530	4.7448	1.0924	1.0920	1.0929	6.2547	5.5619	6.2134
C6	3.6090	2.5271	4.2797	1.5359	5.5808		4.4405	2.8446	3.8346	2.1618	4.7448	2.1530	6.2547	5.5619	6.2134	1.0924	1.0920	1.0929
H7	1.0885	2.0718	2.1904	3.4986	2.8446	4.4405		2.3303	3.0871	3.7924	2.5148	4.0917	3.8322	3.2300	2.6544	5.4392	4.3910	4.6245
H8	2.0718	1.0885	3.4986	2.1904	4.4405	2.8446	2.3303		3.7924	3.0871	4.0917	2.5148	5.4392	4.3910	4.6245	3.8322	3.2300	2.6544
H9	2.1500	2.7203	1.0915	2.8000	2.1618	3.8346	3.0871	3.7924		2.0871	1.7501	3.5532	2.5064	2.5190	3.0760	4.3875	3.6923	4.6788
H10	2.7203	2.1500	2.8000	1.0915	3.8346	2.1618	3.7924	3.0871	2.0871		3.5532	1.7501	4.3875	3.6923	4.6788	2.5064	2.5190	3.0760
H11	2.1244	3.2382	1.0964	3.9324	2.1530	4.7448	2.5148	4.0917	1.7501	3.5532		4.8085	2.4786	3.0690	2.5228	5.5190	4.3298	5.3967
H12	3.2382	2.1244	3.9324	1.0964	4.7448	2.1530	4.0917	2.5148	3.5532	1.7501	4.8085		5.5190	4.3298	5.3967	2.4786	3.0690	2.5228
H13	3.4732	4.5360	2.1815	5.0200	1.0924	6.2547	3.8322	5.4392	2.5064	4.3875	2.4786	5.5190		1.7687	1.7652	6.8331	6.1494	6.9950
H14	2.8168	3.6016	2.1801	4.1132	1.0920	5.5619	3.2300	4.3910	2.5190	3.6923	3.0690	4.3298	1.7687		1.7634	6.1494	5.7502	6.1694
H15	2.7754	3.9866	2.1824	4.9437	1.0929	6.2134	2.6544	4.6245	3.0760	4.6788	2.5228	5.3967	1.7652	1.7634		6.9950	6.1694	6.7133
H16	4.5360	3.4732	5.0200	2.1815	6.2547	1.0924	5.4392	3.8322	4.3875	2.5064	5.5190	2.4786	6.8331	6.1494	6.9950		1.7687	1.7652
H17	3.6016	2.8168	4.1132	2.1801	5.5619	1.0920	4.3910	3.2300	3.6923	2.5190	4.3298	3.0690	6.1494	5.7502	6.1694	1.7687		1.7634
H18	3.9866	2.7754	4.9437	2.1824	6.2134	1.0929	4.6245	2.6544	4.6788	3.0760	5.3967	2.5228	6.9950	6.1694	6.7133	1.7652	1.7634

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	128.248	C1	C2	H8	117.249
C1	C3	C5	112.558	C1	C3	H9	110.984
C1	C3	H11	108.661	C2	C1	C3	128.248
C2	C1	H7	117.249	C2	C4	C6	112.558
C2	C4	H10	110.984	C2	C4	H12	108.661
C3	C1	H7	114.498	C3	C5	H13	111.071
C3	C5	H14	110.984	C3	C5	H15	111.114
C4	C2	H8	114.498	C4	C6	H16	111.071
C4	C6	H17	110.984	C4	C6	H18	111.114
C5	C3	H9	109.568	C5	C3	H11	108.600
C6	C4	H10	109.568	C6	C4	H12	108.600
H9	C3	H11	106.239	H10	C4	H12	106.239
H13	C5	H14	108.136	H13	C5	H15	107.760
H14	C5	H15	107.627	H16	C6	H17	108.136
H16	C6	H18	107.760	H17	C6	H18	107.627

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.128
2	C	-0.128
3	C	-0.211
4	C	-0.211
5	C	-0.349
6	C	-0.349
7	H	0.111
8	H	0.111
9	H	0.114
10	H	0.114
11	H	0.120
12	H	0.120
13	H	0.119
14	H	0.113
15	H	0.111
16	H	0.119
17	H	0.113
18	H	0.111

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	-0.284	0.284
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.366	0.582	0.000
y	0.582	-39.128	0.000
z	0.000	0.000	-39.757

Traceless
	x	y	z
x	-2.924	0.582	0.000
y	0.582	1.934	0.000
z	0.000	0.000	0.990

Polar
3z²-r²	1.980
x²-y²	-3.238
xy	0.582
xz	0.000
yz	0.000

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

	x	y	z
x	9.247	-1.114	0.000
y	-1.114	14.229	0.000
z	0.000	0.000	9.776

<r²> (average value of r²) Å²

<r²>	258.954
(<r²>)^1/2	16.092

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

using model chemistry: B3LYP/TZVP

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: B3LYP/TZVP

States and conformations

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