CCCBDB calculation results Page

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

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-234.084941
Energy at 298.15K	-234.097705
HF Energy	-234.084941
Nuclear repulsion energy	231.015812

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3316	2994	71.53
2	A	3269	2952	58.12
3	A	3259	2942	42.39
4	A	3243	2928	14.38
5	A	3186	2876	0.86
6	A	3173	2865	3.60
7	A	1890	1707	0.36
8	A	1669	1507	11.20
9	A	1655	1495	3.50
10	A	1654	1493	0.91
11	A	1575	1422	0.04
12	A	1503	1357	0.15
13	A	1441	1301	0.15
14	A	1413	1275	0.21
15	A	1222	1103	0.63
16	A	1193	1077	1.13
17	A	1160	1048	1.29
18	A	1086	981	0.60
19	A	911	823	1.68
20	A	863	779	0.73
21	A	565	511	0.33
22	A	327	296	0.00
23	A	223	202	0.03
24	A	216	195	0.03
25	A	49	44	0.01
26	B	3286	2967	23.01
27	B	3262	2945	99.81
28	B	3254	2938	5.21
29	B	3230	2916	4.76
30	B	3185	2876	85.24
31	B	3172	2864	76.20
32	B	1662	1501	3.93
33	B	1656	1495	8.64
34	B	1648	1488	3.11
35	B	1594	1439	6.10
36	B	1570	1418	3.14
37	B	1488	1344	9.84
38	B	1421	1283	0.36
39	B	1306	1180	0.25
40	B	1219	1101	10.60
41	B	1113	1005	2.42
42	B	992	896	7.69
43	B	905	817	9.11
44	B	844	762	37.66
45	B	621	561	5.65
46	B	400	361	1.13
47	B	248	224	0.03
48	B	45	41	0.07

Unscaled Zero Point Vibrational Energy (zpe) 39090.8 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 35295.1 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/6-31G

A	B	C
0.29185	0.05002	0.04774

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

Geometric Data calculated at HF/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.664	0.846
C2	-0.003	-0.664	0.846
C3	-0.003	1.600	-0.334
C4	0.003	-1.600	-0.334
C5	-1.260	2.482	-0.368
C6	1.260	-2.482	-0.368
H7	0.002	1.161	1.803
H8	-0.002	-1.161	1.803
H9	0.080	1.056	-1.267
H10	-0.080	-1.056	-1.267
H11	0.874	2.241	-0.276
H12	-0.874	-2.241	-0.276
H13	-1.223	3.180	-1.197
H14	-2.153	1.877	-0.474
H15	-1.357	3.058	0.547
H16	1.223	-3.180	-1.197
H17	2.153	-1.877	-0.474
H18	1.357	-3.058	0.547

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3276	1.5061	2.5526	2.5246	3.5988	1.0786	2.0604	2.1499	2.7252	2.1230	3.2353	3.4652	2.8036	2.7692	4.5210	3.5806	3.9715
C2	1.3276		2.5526	1.5061	3.5988	2.5246	2.0604	1.0786	2.7252	2.1499	3.2353	2.1230	4.5210	3.5806	3.9715	3.4652	2.8036	2.7692
C3	1.5061	2.5526		3.1995	1.5365	4.2730	2.1819	3.4911	1.0827	2.8157	1.0879	3.9390	2.1753	2.1724	2.1764	5.0096	4.0929	4.9312
C4	2.5526	1.5061	3.1995		4.2730	1.5365	3.4911	2.1819	2.8157	1.0827	3.9390	1.0879	5.0096	4.0929	4.9312	2.1753	2.1724	2.1764
C5	2.5246	3.5988	1.5365	4.2730		5.5676	2.8374	4.4235	2.1534	3.8368	2.1495	4.7402	1.0845	1.0840	1.0850	6.2385	5.5372	6.1949
C6	3.5988	2.5246	4.2730	1.5365	5.5676		4.4235	2.8374	3.8368	2.1534	4.7402	2.1495	6.2385	5.5372	6.1949	1.0845	1.0840	1.0850
H7	1.0786	2.0604	2.1819	3.4911	2.8374	4.4235		2.3213	3.0726	3.7873	2.5008	4.0822	3.8182	3.2158	2.6499	5.4163	4.3636	4.6053
H8	2.0604	1.0786	3.4911	2.1819	4.4235	2.8374	2.3213		3.7873	3.0726	4.0822	2.5008	5.4163	4.3636	4.6053	3.8182	3.2158	2.6499
H9	2.1499	2.7252	1.0827	2.8157	2.1534	3.8368	3.0726	3.7873		2.1178	1.7369	3.5723	2.4929	2.5068	3.0595	4.3885	3.6779	4.6737
H10	2.7252	2.1499	2.8157	1.0827	3.8368	2.1534	3.7873	3.0726	2.1178		3.5723	1.7369	4.3885	3.6779	4.6737	2.4929	2.5068	3.0595
H11	2.1230	3.2353	1.0879	3.9390	2.1495	4.7402	2.5008	4.0822	1.7369	3.5723		4.8113	2.4752	3.0551	2.5145	5.5102	4.3166	5.3843
H12	3.2353	2.1230	3.9390	1.0879	4.7402	2.1495	4.0822	2.5008	3.5723	1.7369	4.8113		5.5102	4.3166	5.3843	2.4752	3.0551	2.5145
H13	3.4652	4.5210	2.1753	5.0096	1.0845	6.2385	3.8182	5.4163	2.4929	4.3885	2.4752	5.5102		1.7565	1.7534	6.8148	6.1231	6.9722
H14	2.8036	3.5806	2.1724	4.0929	1.0840	5.5372	3.2158	4.3636	2.5068	3.6779	3.0551	4.3166	1.7565		1.7525	6.1231	5.7120	6.1409
H15	2.7692	3.9715	2.1764	4.9312	1.0850	6.1949	2.6499	4.6053	3.0595	4.6737	2.5145	5.3843	1.7534	1.7525		6.9722	6.1409	6.6905
H16	4.5210	3.4652	5.0096	2.1753	6.2385	1.0845	5.4163	3.8182	4.3885	2.4929	5.5102	2.4752	6.8148	6.1231	6.9722		1.7565	1.7534
H17	3.5806	2.8036	4.0929	2.1724	5.5372	1.0840	4.3636	3.2158	3.6779	2.5068	4.3166	3.0551	6.1231	5.7120	6.1409	1.7565		1.7525
H18	3.9715	2.7692	4.9312	2.1764	6.1949	1.0850	4.6053	2.6499	4.6737	3.0595	5.3843	2.5145	6.9722	6.1409	6.6905	1.7534	1.7525

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	128.421	C1	C2	H8	117.428
C1	C3	C5	112.143	C1	C3	H9	111.249
C1	C3	H11	108.791	C2	C1	C3	128.421
C2	C1	H7	117.428	C2	C4	C6	112.143
C2	C4	H10	111.249	C2	C4	H12	108.791
C3	C1	H7	114.148	C3	C5	H13	111.008
C3	C5	H14	110.805	C3	C5	H15	111.062
C4	C2	H8	114.148	C4	C6	H16	111.008
C4	C6	H17	110.805	C4	C6	H18	111.062
C5	C3	H9	109.379	C5	C3	H11	108.776
C6	C4	H10	109.379	C6	C4	H12	108.776
H9	C3	H11	106.302	H10	C4	H12	106.302
H13	C5	H14	108.196	H13	C5	H15	107.840
H14	C5	H15	107.795	H16	C6	H17	108.196
H16	C6	H18	107.840	H17	C6	H18	107.795

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.150
2	C	-0.150
3	C	-0.351
4	C	-0.351
5	C	-0.444
6	C	-0.444
7	H	0.161
8	H	0.161
9	H	0.163
10	H	0.163
11	H	0.163
12	H	0.163
13	H	0.151
14	H	0.157
15	H	0.149
16	H	0.151
17	H	0.157
18	H	0.149

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	-0.195	0.195
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.197	0.431	0.000
y	0.431	-39.095	0.000
z	0.000	0.000	-39.542

Traceless
	x	y	z
x	-2.879	0.431	0.000
y	0.431	1.775	0.000
z	0.000	0.000	1.104

Polar
3z²-r²	2.208
x²-y²	-3.102
xy	0.431
xz	0.000
yz	0.000

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

	x	y	z
x	7.148	-0.715	0.000
y	-0.715	12.360	0.000
z	0.000	0.000	8.232

<r²> (average value of r²) Å²

<r²>	257.900
(<r²>)^1/2	16.059

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

using model chemistry: HF/6-31G

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/6-31G

States and conformations

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