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	-234.176732
Energy at 298.15K	-234.189426
HF Energy	-234.176732
Nuclear repulsion energy	231.114832

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	3324	2987	69.26
2	A	3282	2949	66.03
3	A	3268	2936	28.42
4	A	3255	2924	27.31
5	A	3201	2876	0.95
6	A	3192	2868	2.99
7	A	1900	1707	0.44
8	A	1656	1488	5.66
9	A	1642	1476	2.68
10	A	1637	1471	0.04
11	A	1561	1402	0.10
12	A	1490	1338	0.66
13	A	1424	1280	0.00
14	A	1393	1252	0.26
15	A	1197	1075	0.38
16	A	1170	1051	0.36
17	A	1137	1022	0.45
18	A	1080	970	0.69
19	A	902	810	0.60
20	A	842	757	0.63
21	A	556	500	0.15
22	A	327	294	0.01
23	A	221	198	0.00
24	A	216	194	0.02
25	A	53	47	0.02
26	B	3297	2962	25.54
27	B	3271	2939	104.26
28	B	3264	2933	10.36
29	B	3245	2915	4.96
30	B	3201	2876	82.10
31	B	3191	2867	78.40
32	B	1651	1484	1.67
33	B	1642	1476	5.28
34	B	1631	1465	1.24
35	B	1580	1420	1.67
36	B	1560	1402	1.80
37	B	1466	1317	22.12
38	B	1408	1265	0.00
39	B	1287	1156	0.09
40	B	1200	1079	8.79
41	B	1105	993	2.23
42	B	977	878	5.71
43	B	880	790	6.46
44	B	830	746	27.80
45	B	605	544	5.01
46	B	388	349	0.84
47	B	254	229	0.03
48	B	50	45	0.05

Unscaled Zero Point Vibrational Energy (zpe) 38953.9 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 35000.1 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
0.29260	0.05003	0.04776

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	0.002	0.661	0.842
C2	-0.002	-0.661	0.842
C3	-0.002	1.603	-0.334
C4	0.002	-1.603	-0.334
C5	-1.258	2.482	-0.366
C6	1.258	-2.482	-0.366
H7	0.001	1.154	1.804
H8	-0.001	-1.154	1.804
H9	0.084	1.062	-1.269
H10	-0.084	-1.062	-1.269
H11	0.874	2.245	-0.269
H12	-0.874	-2.245	-0.269
H13	-1.221	3.183	-1.194
H14	-2.152	1.876	-0.476
H15	-1.358	3.055	0.551
H16	1.221	-3.183	-1.194
H17	2.152	-1.876	-0.476
H18	1.358	-3.055	0.551

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3227	1.5068	2.5515	2.5225	3.5938	1.0800	2.0539	2.1503	2.7264	2.1219	3.2326	3.4645	2.8027	2.7689	4.5179	3.5772	3.9669
C2	1.3227		2.5515	1.5068	3.5938	2.5225	2.0539	1.0800	2.7264	2.1503	3.2326	2.1219	4.5179	3.5772	3.9669	3.4645	2.8027	2.7689
C3	1.5068	2.5515		3.2053	1.5330	4.2744	2.1845	3.4882	1.0833	2.8247	1.0884	3.9455	2.1730	2.1714	2.1750	5.0139	4.0941	4.9326
C4	2.5515	1.5068	3.2053		4.2744	1.5330	3.4882	2.1845	2.8247	1.0833	3.9455	1.0884	5.0139	4.0941	4.9326	2.1730	2.1714	2.1750
C5	2.5225	3.5938	1.5330	4.2744		5.5645	2.8383	4.4164	2.1522	3.8403	2.1472	4.7430	1.0857	1.0853	1.0861	6.2385	5.5342	6.1920
C6	3.5938	2.5225	4.2744	1.5330	5.5645		4.4164	2.8383	3.8403	2.1522	4.7430	2.1472	6.2385	5.5342	6.1920	1.0857	1.0853	1.0861
H7	1.0800	2.0539	2.1845	3.4882	2.8383	4.4164		2.3074	3.0749	3.7888	2.4999	4.0757	3.8205	3.2176	2.6519	5.4114	4.3594	4.5966
H8	2.0539	1.0800	3.4882	2.1845	4.4164	2.8383	2.3074		3.7888	3.0749	4.0757	2.4999	5.4114	4.3594	4.5966	3.8205	3.2176	2.6519
H9	2.1503	2.7264	1.0833	2.8247	2.1522	3.8403	3.0749	3.7888		2.1301	1.7387	3.5848	2.4918	2.5081	3.0600	4.3950	3.6788	4.6779
H10	2.7264	2.1503	2.8247	1.0833	3.8403	2.1522	3.7888	3.0749	2.1301		3.5848	1.7387	4.3950	3.6788	4.6779	2.4918	2.5081	3.0600
H11	2.1219	3.2326	1.0884	3.9455	2.1472	4.7430	2.4999	4.0757	1.7387	3.5848		4.8180	2.4746	3.0552	2.5120	5.5172	4.3194	5.3850
H12	3.2326	2.1219	3.9455	1.0884	4.7430	2.1472	4.0757	2.4999	3.5848	1.7387	4.8180		5.5172	4.3194	5.3850	2.4746	3.0552	2.5120
H13	3.4645	4.5179	2.1730	5.0139	1.0857	6.2385	3.8205	5.4114	2.4918	4.3950	2.4746	5.5172		1.7581	1.7546	6.8184	6.1224	6.9722
H14	2.8027	3.5772	2.1714	4.0941	1.0853	5.5342	3.2176	4.3594	2.5081	3.6788	3.0552	4.3194	1.7581		1.7537	6.1224	5.7094	6.1392
H15	2.7689	3.9669	2.1750	4.9326	1.0861	6.1920	2.6519	4.5966	3.0600	4.6779	2.5120	5.3850	1.7546	1.7537		6.9722	6.1392	6.6870
H16	4.5179	3.4645	5.0139	2.1730	6.2385	1.0857	5.4114	3.8205	4.3950	2.4918	5.5172	2.4746	6.8184	6.1224	6.9722		1.7581	1.7546
H17	3.5772	2.8027	4.0941	2.1714	5.5342	1.0853	4.3594	3.2176	3.6788	2.5081	4.3194	3.0552	6.1224	5.7094	6.1392	1.7581		1.7537
H18	3.9669	2.7689	4.9326	2.1750	6.1920	1.0861	4.5966	2.6519	4.6779	3.0600	5.3850	2.5120	6.9722	6.1392	6.6870	1.7546	1.7537

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	128.660	C1	C2	H8	117.120
C1	C3	C5	112.156	C1	C3	H9	111.189
C1	C3	H11	108.622	C2	C1	C3	128.660
C2	C1	H7	117.120	C2	C4	C6	112.156
C2	C4	H10	111.189	C2	C4	H12	108.622
C3	C1	H7	114.217	C3	C5	H13	110.999
C3	C5	H14	110.898	C3	C5	H15	111.138
C4	C2	H8	114.217	C4	C6	H16	110.999
C4	C6	H17	110.898	C4	C6	H18	111.138
C5	C3	H9	109.492	C5	C3	H11	108.808
C6	C4	H10	109.492	C6	C4	H12	108.808
H9	C3	H11	106.376	H10	C4	H12	106.376
H13	C5	H14	108.151	H13	C5	H15	107.781
H14	C5	H15	107.733	H16	C6	H17	108.151
H16	C6	H18	107.781	H17	C6	H18	107.733

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.167
2	C	-0.167
3	C	-0.343
4	C	-0.343
5	C	-0.477
6	C	-0.477
7	H	0.170
8	H	0.170
9	H	0.169
10	H	0.169
11	H	0.166
12	H	0.166
13	H	0.160
14	H	0.165
15	H	0.158
16	H	0.160
17	H	0.165
18	H	0.158

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	-0.177	0.177
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.941	0.566	0.000
y	0.566	-38.937	0.000
z	0.000	0.000	-39.243

Traceless
	x	y	z
x	-2.851	0.566	0.000
y	0.566	1.654	0.000
z	0.000	0.000	1.196

Polar
3z²-r²	2.393
x²-y²	-3.003
xy	0.566
xz	0.000
yz	0.000

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

	x	y	z
x	7.243	-0.728	0.000
y	-0.728	12.281	0.000
z	0.000	0.000	8.283

<r²> (average value of r²) Å²

<r²>	257.656
(<r²>)^1/2	16.052

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)