CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-39.908321
Energy at 298.15K	-39.920962
HF Energy	-39.908321
Nuclear repulsion energy	129.676960

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 HF/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3306	2986	84.57
2	A	3269	2954	72.32
3	A	3248	2934	23.64
4	A	3236	2923	58.33
5	A	3183	2876	5.94
6	A	3174	2867	0.19
7	A	1851	1672	1.42
8	A	1641	1483	5.87
9	A	1626	1469	2.93
10	A	1622	1466	0.21
11	A	1544	1395	0.10
12	A	1472	1329	0.93
13	A	1405	1270	0.00
14	A	1375	1242	0.39
15	A	1182	1068	0.30
16	A	1154	1042	0.18
17	A	1119	1011	0.18
18	A	1068	965	1.02
19	A	890	804	0.14
20	A	829	749	0.61
21	A	548	495	0.05
22	A	320	289	0.00
23	A	218	197	0.00
24	A	212	192	0.02
25	A	51	46	0.01
26	B	3278	2962	36.87
27	B	3254	2939	112.81
28	B	3244	2931	33.75
29	B	3229	2917	4.39
30	B	3181	2874	72.35
31	B	3173	2867	122.28
32	B	1637	1479	2.45
33	B	1627	1469	5.91
34	B	1618	1462	1.79
35	B	1561	1410	0.78
36	B	1544	1395	2.37
37	B	1446	1306	25.70
38	B	1393	1259	0.25
39	B	1272	1149	0.09
40	B	1187	1072	11.84
41	B	1095	989	1.78
42	B	964	871	5.24
43	B	867	783	9.11
44	B	818	739	37.32
45	B	594	537	4.48
46	B	383	346	1.00
47	B	250	226	0.05
48	B	49	44	0.10

Unscaled Zero Point Vibrational Energy (zpe) 38601.8 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 34872.8 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 HF/CEP-121G*

A	B	C
0.29007	0.04951	0.04727

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.666	0.847
C2	-0.002	-0.666	0.847
C3	-0.002	1.612	-0.338
C4	0.002	-1.612	-0.338
C5	-1.264	2.495	-0.367
C6	1.264	-2.495	-0.367
H7	0.001	1.156	1.812
H8	-0.001	-1.156	1.812
H9	0.083	1.069	-1.273
H10	-0.083	-1.069	-1.273
H11	0.876	2.254	-0.271
H12	-0.876	-2.254	-0.271
H13	-1.224	3.200	-1.195
H14	-2.160	1.890	-0.480
H15	-1.363	3.068	0.553
H16	1.224	-3.200	-1.195
H17	2.160	-1.890	-0.480
H18	1.363	-3.068	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		1.3312	1.5159	2.5669	2.5346	3.6132	1.0823	2.0612	2.1589	2.7399	2.1293	3.2470	3.4780	2.8164	2.7788	4.5393	3.5977	3.9846
C2	1.3312		2.5669	1.5159	3.6132	2.5346	2.0612	1.0823	2.7399	2.1589	3.2470	2.1293	4.5393	3.5977	3.9846	3.4780	2.8164	2.7788
C3	1.5159	2.5669		3.2235	1.5404	4.2978	2.1972	3.5041	1.0847	2.8399	1.0899	3.9636	2.1797	2.1799	2.1829	5.0392	4.1177	4.9554
C4	2.5669	1.5159	3.2235		4.2978	1.5404	3.5041	2.1972	2.8399	1.0847	3.9636	1.0899	5.0392	4.1177	4.9554	2.1797	2.1799	2.1829
C5	2.5346	3.6132	1.5404	4.2978		5.5940	2.8532	4.4353	2.1607	3.8621	2.1553	4.7659	1.0879	1.0871	1.0880	6.2700	5.5643	6.2205
C6	3.6132	2.5346	4.2978	1.5404	5.5940		4.4353	2.8532	3.8621	2.1607	4.7659	2.1553	6.2700	5.5643	6.2205	1.0879	1.0871	1.0880
H7	1.0823	2.0612	2.1972	3.5041	2.8532	4.4353		2.3114	3.0868	3.8037	2.5115	4.0902	3.8367	3.2337	2.6650	5.4323	4.3802	4.6130
H8	2.0612	1.0823	3.5041	2.1972	4.4353	2.8532	2.3114		3.8037	3.0868	4.0902	2.5115	5.4323	4.3802	4.6130	3.8367	3.2337	2.6650
H9	2.1589	2.7399	1.0847	2.8399	2.1607	3.8621	3.0868	3.8037		2.1435	1.7430	3.6002	2.5016	2.5163	3.0692	4.4194	3.7007	4.6991
H10	2.7399	2.1589	2.8399	1.0847	3.8621	2.1607	3.8037	3.0868	2.1435		3.6002	1.7430	4.4194	3.7007	4.6991	2.5016	2.5163	3.0692
H11	2.1293	3.2470	1.0899	3.9636	2.1553	4.7659	2.5115	4.0902	1.7430	3.6002		4.8360	2.4819	3.0643	2.5205	5.5427	4.3431	5.4071
H12	3.2470	2.1293	3.9636	1.0899	4.7659	2.1553	4.0902	2.5115	3.6002	1.7430	4.8360		5.5427	4.3431	5.4071	2.4819	3.0643	2.5205
H13	3.4780	4.5393	2.1797	5.0392	1.0879	6.2700	3.8367	5.4323	2.5016	4.4194	2.4819	5.5427		1.7616	1.7580	6.8527	6.1539	7.0026
H14	2.8164	3.5977	2.1799	4.1177	1.0871	5.5643	3.2337	4.3802	2.5163	3.7007	3.0643	4.3431	1.7616		1.7572	6.1539	5.7396	6.1689
H15	2.7788	3.9846	2.1829	4.9554	1.0880	6.2205	2.6650	4.6130	3.0692	4.6991	2.5205	5.4071	1.7580	1.7572		7.0026	6.1689	6.7142
H16	4.5393	3.4780	5.0392	2.1797	6.2700	1.0879	5.4323	3.8367	4.4194	2.5016	5.5427	2.4819	6.8527	6.1539	7.0026		1.7616	1.7580
H17	3.5977	2.8164	4.1177	2.1799	5.5643	1.0871	4.3802	3.2337	3.7007	2.5163	4.3431	3.0643	6.1539	5.7396	6.1689	1.7616		1.7572
H18	3.9846	2.7788	4.9554	2.1829	6.2205	1.0880	4.6130	2.6650	4.6991	3.0692	5.4071	2.5205	7.0026	6.1689	6.7142	1.7580	1.7572

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	128.618	C1	C2	H8	116.924
C1	C3	C5	112.052	C1	C3	H9	111.147
C1	C3	H11	108.494	C2	C1	C3	128.618
C2	C1	H7	116.924	C2	C4	C6	112.052
C2	C4	H10	111.147	C2	C4	H12	108.494
C3	C1	H7	114.456	C3	C5	H13	110.885
C3	C5	H14	110.946	C3	C5	H15	111.131
C4	C2	H8	114.456	C4	C6	H16	110.885
C4	C6	H17	110.946	C4	C6	H18	111.131
C5	C3	H9	109.564	C5	C3	H11	108.846
C6	C4	H10	109.564	C6	C4	H12	108.846
H9	C3	H11	106.554	H10	C4	H12	106.554
H13	C5	H14	108.181	H13	C5	H15	107.786
H14	C5	H15	107.775	H16	C6	H17	108.181
H16	C6	H18	107.786	H17	C6	H18	107.775

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.197
2	C	-0.197
3	C	-0.270
4	C	-0.270
5	C	-0.508
6	C	-0.508
7	H	0.186
8	H	0.186
9	H	0.160
10	H	0.160
11	H	0.152
12	H	0.152
13	H	0.168
14	H	0.157
15	H	0.153
16	H	0.168
17	H	0.157
18	H	0.153

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	-0.278	0.278
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.424	0.668	0.000
y	0.668	-38.805	0.000
z	0.000	0.000	-39.322

Traceless
	x	y	z
x	-3.360	0.668	0.000
y	0.668	2.067	0.000
z	0.000	0.000	1.293

Polar
3z²-r²	2.585
x²-y²	-3.618
xy	0.668
xz	0.000
yz	0.000

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

	x	y	z
x	8.310	-0.826	0.000
y	-0.826	13.156	0.000
z	0.000	0.000	8.945

<r²> (average value of r²) Å²

<r²>	212.766
(<r²>)^1/2	14.587

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

using model chemistry: HF/CEP-121G*

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: HF/CEP-121G*

States and conformations

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