CCCBDB calculation results Page

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

Energy calculated at HF/6-31+G**

	hartrees
Energy at 0K	-234.199919
Energy at 298.15K	-234.212621
HF Energy	-234.199919
Nuclear repulsion energy	230.902476

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3307	2990	59.85
2	A	3262	2950	67.64
3	A	3244	2933	24.45
4	A	3232	2922	34.42
5	A	3176	2872	1.99
6	A	3170	2866	2.91
7	A	1875	1696	2.45
8	A	1632	1475	8.36
9	A	1618	1463	3.15
10	A	1614	1459	0.30
11	A	1540	1392	0.11
12	A	1474	1333	0.67
13	A	1412	1277	0.03
14	A	1382	1249	0.31
15	A	1189	1076	0.41
16	A	1162	1050	0.38
17	A	1128	1020	0.33
18	A	1075	972	0.95
19	A	898	812	0.31
20	A	837	757	0.70
21	A	553	500	0.12
22	A	324	293	0.00
23	A	222	201	0.00
24	A	215	195	0.03
25	A	53	48	0.01
26	B	3280	2965	21.88
27	B	3248	2937	90.41
28	B	3241	2931	23.02
29	B	3224	2915	4.10
30	B	3175	2871	80.42
31	B	3169	2865	76.40
32	B	1627	1471	2.86
33	B	1618	1463	7.27
34	B	1609	1455	1.90
35	B	1567	1417	1.68
36	B	1540	1392	4.90
37	B	1451	1312	17.99
38	B	1394	1261	0.05
39	B	1277	1155	0.05
40	B	1191	1077	11.49
41	B	1100	995	2.48
42	B	972	879	6.53
43	B	875	791	10.19
44	B	824	745	39.10
45	B	605	547	4.85
46	B	388	351	1.13
47	B	253	229	0.07
48	B	50	45	0.13

Unscaled Zero Point Vibrational Energy (zpe) 38633.4 cm^-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 34932.3 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/6-31+G**

A	B	C
0.29542	0.04974	0.04747

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

Geometric Data calculated at HF/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.663	0.839
C2	-0.002	-0.663	0.839
C3	-0.002	1.604	-0.338
C4	0.002	-1.604	-0.338
C5	-1.245	2.500	-0.361
C6	1.245	-2.500	-0.361
H7	-0.000	1.153	1.802
H8	0.000	-1.153	1.802
H9	0.071	1.061	-1.273
H10	-0.071	-1.061	-1.273
H11	0.884	2.234	-0.277
H12	-0.884	-2.234	-0.277
H13	-1.201	3.202	-1.188
H14	-2.149	1.908	-0.467
H15	-1.331	3.074	0.558
H16	1.201	-3.202	-1.188
H17	2.149	-1.908	-0.467
H18	1.331	-3.074	0.558

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3261	1.5066	2.5542	2.5235	3.6043	1.0806	2.0554	2.1501	2.7273	2.1199	3.2289	3.4647	2.8070	2.7691	4.5265	3.5953	3.9766
C2	1.3261		2.5542	1.5066	3.6043	2.5235	2.0554	1.0806	2.7273	2.1501	3.2289	2.1199	4.5265	3.5953	3.9766	3.4647	2.8070	2.7691
C3	1.5066	2.5542		3.2078	1.5327	4.2893	2.1871	3.4897	1.0836	2.8252	1.0888	3.9389	2.1717	2.1723	2.1748	5.0269	4.1201	4.9459
C4	2.5542	1.5066	3.2078		4.2893	1.5327	3.4897	2.1871	2.8252	1.0836	3.9389	1.0888	5.0269	4.1201	4.9459	2.1717	2.1723	2.1748
C5	2.5235	3.6043	1.5327	4.2893		5.5859	2.8363	4.4240	2.1528	3.8590	2.1469	4.7491	1.0861	1.0857	1.0865	6.2598	5.5642	6.2090
C6	3.6043	2.5235	4.2893	1.5327	5.5859		4.4240	2.8363	3.8590	2.1528	4.7491	2.1469	6.2598	5.5642	6.2090	1.0861	1.0857	1.0865
H7	1.0806	2.0554	2.1871	3.4897	2.8363	4.4240		2.3052	3.0773	3.7898	2.5054	4.0717	3.8193	3.2151	2.6481	5.4177	4.3744	4.6029
H8	2.0554	1.0806	3.4897	2.1871	4.4240	2.8363	2.3052		3.7898	3.0773	4.0717	2.5054	5.4177	4.3744	4.6029	3.8193	3.2151	2.6481
H9	2.1501	2.7273	1.0836	2.8252	2.1528	3.8590	3.0773	3.7898		2.1270	1.7401	3.5726	2.4921	2.5089	3.0608	4.4115	3.7124	4.6945
H10	2.7273	2.1501	2.8252	1.0836	3.8590	2.1528	3.7898	3.0773	2.1270		3.5726	1.7401	4.4115	3.7124	4.6945	2.4921	2.5089	3.0608
H11	2.1199	3.2289	1.0888	3.9389	2.1469	4.7491	2.5054	4.0717	1.7401	3.5726		4.8058	2.4724	3.0559	2.5114	5.5217	4.3355	5.3925
H12	3.2289	2.1199	3.9389	1.0888	4.7491	2.1469	4.0717	2.5054	3.5726	1.7401	4.8058		5.5217	4.3355	5.3925	2.4724	3.0559	2.5114
H13	3.4647	4.5265	2.1717	5.0269	1.0861	6.2598	3.8193	5.4177	2.4921	4.4115	2.4724	5.5217		1.7588	1.7553	6.8403	6.1528	6.9895
H14	2.8070	3.5953	2.1723	4.1201	1.0857	5.5642	3.2151	4.3744	2.5089	3.7124	3.0559	4.3355	1.7588		1.7546	6.1528	5.7473	6.1628
H15	2.7691	3.9766	2.1748	4.9459	1.0865	6.2090	2.6481	4.6029	3.0608	4.6945	2.5114	5.3925	1.7553	1.7546		6.9895	6.1628	6.6998
H16	4.5265	3.4647	5.0269	2.1717	6.2598	1.0861	5.4177	3.8193	4.4115	2.4921	5.5217	2.4724	6.8403	6.1528	6.9895		1.7588	1.7553
H17	3.5953	2.8070	4.1201	2.1723	5.5642	1.0857	4.3744	3.2151	3.7124	2.5089	4.3355	3.0559	6.1528	5.7473	6.1628	1.7588		1.7546
H18	3.9766	2.7691	4.9459	2.1748	6.2090	1.0865	4.6029	2.6481	4.6945	3.0608	5.3925	2.5114	6.9895	6.1628	6.6998	1.7553	1.7546

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	128.643	C1	C2	H8	116.940
C1	C3	C5	112.253	C1	C3	H9	111.163
C1	C3	H11	108.456	C2	C1	C3	128.643
C2	C1	H7	116.940	C2	C4	C6	112.253
C2	C4	H10	111.163	C2	C4	H12	108.456
C3	C1	H7	114.416	C3	C5	H13	110.900
C3	C5	H14	110.966	C3	C5	H15	111.121
C4	C2	H8	114.416	C4	C6	H16	110.900
C4	C6	H17	110.966	C4	C6	H18	111.121
C5	C3	H9	109.540	C5	C3	H11	108.777
C6	C4	H10	109.540	C6	C4	H12	108.777
H9	C3	H11	106.448	H10	C4	H12	106.448
H13	C5	H14	108.164	H13	C5	H15	107.792
H14	C5	H15	107.757	H16	C6	H17	108.164
H16	C6	H18	107.792	H17	C6	H18	107.757

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.186
2	C	-0.186
3	C	-0.123
4	C	-0.123
5	C	-0.459
6	C	-0.459
7	H	0.136
8	H	0.136
9	H	0.115
10	H	0.115
11	H	0.133
12	H	0.133
13	H	0.127
14	H	0.131
15	H	0.125
16	H	0.127
17	H	0.131
18	H	0.125

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	-0.310	0.310
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.676	0.571	0.000
y	0.571	-39.098	0.000
z	0.000	0.000	-39.775

Traceless
	x	y	z
x	-3.240	0.571	0.000
y	0.571	2.128	0.000
z	0.000	0.000	1.112

Polar
3z²-r²	2.224
x²-y²	-3.579
xy	0.571
xz	0.000
yz	0.000

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

	x	y	z
x	8.737	-0.887	0.000
y	-0.887	13.236	0.000
z	0.000	0.000	9.004

<r²> (average value of r²) Å²

<r²>	259.030
(<r²>)^1/2	16.094

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

using model chemistry: HF/6-31+G**

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/6-31+G**

States and conformations

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