CCCBDB calculation results Page

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

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-234.236009
Energy at 298.15K	-234.248736
HF Energy	-234.236009
Nuclear repulsion energy	231.126301

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3282	2981	69.08
2	A	3244	2947	62.18
3	A	3223	2928	22.85
4	A	3211	2917	38.99
5	A	3159	2870	1.84
6	A	3153	2864	1.83
7	A	1874	1703	0.83
8	A	1628	1479	7.55
9	A	1613	1465	3.33
10	A	1609	1462	0.35
11	A	1532	1391	0.08
12	A	1469	1335	0.60
13	A	1408	1279	0.01
14	A	1377	1251	0.19
15	A	1186	1077	0.32
16	A	1158	1052	0.31
17	A	1128	1025	0.37
18	A	1070	973	0.74
19	A	893	812	0.58
20	A	836	759	0.66
21	A	556	505	0.14
22	A	326	296	0.00
23	A	222	201	0.00
24	A	216	196	0.04
25	A	53	48	0.01
26	B	3254	2956	27.22
27	B	3227	2932	85.45
28	B	3221	2926	34.87
29	B	3204	2911	4.49
30	B	3158	2869	74.29
31	B	3152	2864	84.80
32	B	1623	1474	2.98
33	B	1613	1465	6.91
34	B	1604	1457	1.93
35	B	1561	1418	1.44
36	B	1532	1391	3.96
37	B	1447	1314	17.71
38	B	1393	1266	0.00
39	B	1273	1156	0.02
40	B	1187	1079	10.37
41	B	1096	996	2.43
42	B	968	879	6.28
43	B	872	792	7.75
44	B	824	749	32.60
45	B	602	547	4.94
46	B	387	352	0.97
47	B	255	231	0.05
48	B	52	47	0.07

Unscaled Zero Point Vibrational Energy (zpe) 38463.5 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 34944.1 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 HF/6-311G**

A	B	C
0.29232	0.05005	0.04777

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

Geometric Data calculated at HF/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.661	0.843
C2	-0.002	-0.661	0.843
C3	-0.002	1.602	-0.333
C4	0.002	-1.602	-0.333
C5	-1.257	2.482	-0.368
C6	1.257	-2.482	-0.368
H7	-0.000	1.152	1.806
H8	0.000	-1.152	1.806
H9	0.087	1.061	-1.267
H10	-0.087	-1.061	-1.267
H11	0.874	2.244	-0.263
H12	-0.874	-2.244	-0.263
H13	-1.216	3.183	-1.196
H14	-2.151	1.876	-0.481
H15	-1.358	3.055	0.549
H16	1.216	-3.183	-1.196
H17	2.151	-1.876	-0.481
H18	1.358	-3.055	0.549

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3221	1.5065	2.5506	2.5235	3.5942	1.0808	2.0527	2.1498	2.7254	2.1192	3.2300	3.4651	2.8047	2.7696	4.5180	3.5786	3.9670
C2	1.3221		2.5506	1.5065	3.5942	2.5235	2.0527	1.0808	2.7254	2.1498	3.2300	2.1192	4.5180	3.5786	3.9670	3.4651	2.8047	2.7696
C3	1.5065	2.5506		3.2042	1.5325	4.2735	2.1862	3.4872	1.0834	2.8234	1.0888	3.9444	2.1722	2.1711	2.1745	5.0130	4.0933	4.9316
C4	2.5506	1.5065	3.2042		4.2735	1.5325	3.4872	2.1862	2.8234	1.0834	3.9444	1.0888	5.0130	4.0933	4.9316	2.1722	2.1711	2.1745
C5	2.5235	3.5942	1.5325	4.2735		5.5634	2.8418	4.4171	2.1524	3.8373	2.1471	4.7422	1.0862	1.0859	1.0868	6.2363	5.5329	6.1917
C6	3.5942	2.5235	4.2735	1.5325	5.5634		4.4171	2.8418	3.8373	2.1524	4.7422	2.1471	6.2363	5.5329	6.1917	1.0862	1.0859	1.0868
H7	1.0808	2.0527	2.1862	3.4872	2.8418	4.4171		2.3036	3.0761	3.7881	2.4983	4.0718	3.8237	3.2219	2.6548	5.4119	4.3618	4.5963
H8	2.0527	1.0808	3.4872	2.1862	4.4171	2.8418	2.3036		3.7881	3.0761	4.0718	2.4983	5.4119	4.3618	4.5963	3.8237	3.2219	2.6548
H9	2.1498	2.7254	1.0834	2.8234	2.1524	3.8373	3.0761	3.7881		2.1288	1.7400	3.5853	2.4915	2.5083	3.0604	4.3923	3.6745	4.6752
H10	2.7254	2.1498	2.8234	1.0834	3.8373	2.1524	3.7881	3.0761	2.1288		3.5853	1.7400	4.3923	3.6745	4.6752	2.4915	2.5083	3.0604
H11	2.1192	3.2300	1.0888	3.9444	2.1471	4.7422	2.4983	4.0718	1.7400	3.5853		4.8168	2.4744	3.0556	2.5106	5.5175	4.3186	5.3831
H12	3.2300	2.1192	3.9444	1.0888	4.7422	2.1471	4.0718	2.4983	3.5853	1.7400	4.8168		5.5175	4.3186	5.3831	2.4744	3.0556	2.5106
H13	3.4651	4.5180	2.1722	5.0130	1.0862	6.2363	3.8237	5.4119	2.4915	4.3923	2.4744	5.5175		1.7596	1.7560	6.8152	6.1191	6.9709
H14	2.8047	3.5786	2.1711	4.0933	1.0859	5.5329	3.2219	4.3618	2.5083	3.6745	3.0556	4.3186	1.7596		1.7551	6.1191	5.7081	6.1394
H15	2.7696	3.9670	2.1745	4.9316	1.0868	6.1917	2.6548	4.5963	3.0604	4.6752	2.5106	5.3831	1.7560	1.7551		6.9709	6.1394	6.6873
H16	4.5180	3.4651	5.0130	2.1722	6.2363	1.0862	5.4119	3.8237	4.3923	2.4915	5.5175	2.4744	6.8152	6.1191	6.9709		1.7596	1.7560
H17	3.5786	2.8047	4.0933	2.1711	5.5329	1.0859	4.3618	3.2219	3.6745	2.5083	4.3186	3.0556	6.1191	5.7081	6.1394	1.7596		1.7551
H18	3.9670	2.7696	4.9316	2.1745	6.1917	1.0868	4.5963	2.6548	4.6752	3.0604	5.3831	2.5106	6.9709	6.1394	6.6873	1.7560	1.7551

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	128.658	C1	C2	H8	117.004
C1	C3	C5	112.272	C1	C3	H9	111.162
C1	C3	H11	108.413	C2	C1	C3	128.658
C2	C1	H7	117.004	C2	C4	C6	112.272
C2	C4	H10	111.162	C2	C4	H12	108.413
C3	C1	H7	114.335	C3	C5	H13	110.943
C3	C5	H14	110.878	C3	C5	H15	111.096
C4	C2	H8	114.335	C4	C6	H16	110.943
C4	C6	H17	110.878	C4	C6	H18	111.096
C5	C3	H9	109.534	C5	C3	H11	108.804
C6	C4	H10	109.534	C6	C4	H12	108.804
H9	C3	H11	106.452	H10	C4	H12	106.452
H13	C5	H14	108.202	H13	C5	H15	107.818
H14	C5	H15	107.768	H16	C6	H17	108.202
H16	C6	H18	107.818	H17	C6	H18	107.768

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.135
2	C	-0.135
3	C	-0.183
4	C	-0.183
5	C	-0.234
6	C	-0.234
7	H	0.092
8	H	0.092
9	H	0.094
10	H	0.094
11	H	0.101
12	H	0.101
13	H	0.089
14	H	0.092
15	H	0.085
16	H	0.089
17	H	0.092
18	H	0.085

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	-0.248	0.248
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.325	0.599	0.000
y	0.599	-38.995	0.000
z	0.000	0.000	-39.450

Traceless
	x	y	z
x	-3.103	0.599	0.000
y	0.599	1.893	0.000
z	0.000	0.000	1.210

Polar
3z²-r²	2.420
x²-y²	-3.330
xy	0.599
xz	0.000
yz	0.000

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

	x	y	z
x	8.171	-0.925	0.000
y	-0.925	13.040	0.000
z	0.000	0.000	8.824

<r²> (average value of r²) Å²

<r²>	257.735
(<r²>)^1/2	16.054

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

using model chemistry: HF/6-311G**

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/6-311G**

States and conformations

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