CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-235.786860
Energy at 298.15K	-235.799166
HF Energy	-235.786860
Nuclear repulsion energy	230.214518

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3029	54.48
2	A	3131	3006	0.35
3	A	3125	3001	76.09
4	A	3100	2976	2.93
5	A	3046	2924	0.40
6	A	3032	2911	7.59
7	A	1734	1665	2.70
8	A	1506	1446	13.09
9	A	1498	1438	3.88
10	A	1488	1429	0.42
11	A	1410	1353	0.22
12	A	1343	1289	0.28
13	A	1303	1251	0.13
14	A	1273	1222	0.24
15	A	1089	1046	0.70
16	A	1072	1029	1.38
17	A	1027	987	0.15
18	A	1004	964	1.09
19	A	852	818	1.46
20	A	781	749	0.83
21	A	512	492	0.23
22	A	302	290	0.00
23	A	205	197	0.00
24	A	196	188	0.04
25	A	61	58	0.01
26	B	3133	3008	51.17
27	B	3130	3005	29.70
28	B	3123	2998	0.97
29	B	3091	2967	5.09
30	B	3045	2924	80.86
31	B	3030	2910	45.61
32	B	1505	1445	3.89
33	B	1498	1438	11.59
34	B	1480	1421	1.49
35	B	1438	1381	4.82
36	B	1409	1352	5.66
37	B	1323	1270	9.47
38	B	1282	1230	0.23
39	B	1176	1129	0.11
40	B	1094	1050	7.78
41	B	1045	1004	3.73
42	B	915	879	8.85
43	B	812	780	6.64
44	B	752	722	40.16
45	B	565	543	6.27
46	B	357	343	1.18
47	B	238	228	0.06
48	B	52	50	0.17

Unscaled Zero Point Vibrational Energy (zpe) 36368.0 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 34916.9 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 B3PW91/6-31+G**

A	B	C
0.29434	0.04961	0.04730

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.670	0.842
C2	-0.004	-0.670	0.842
C3	-0.004	1.599	-0.338
C4	0.004	-1.599	-0.338
C5	-1.239	2.508	-0.362
C6	1.239	-2.508	-0.362
H7	0.001	1.168	1.814
H8	-0.001	-1.168	1.814
H9	0.060	1.040	-1.277
H10	-0.060	-1.040	-1.277
H11	0.896	2.230	-0.296
H12	-0.896	-2.230	-0.296
H13	-1.197	3.210	-1.201
H14	-2.157	1.919	-0.456
H15	-1.317	3.095	0.561
H16	1.197	-3.210	-1.201
H17	2.157	-1.919	-0.456
H18	1.317	-3.095	0.561

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3409	1.5017	2.5581	2.5239	3.6162	1.0918	2.0796	2.1516	2.7237	2.1270	3.2431	3.4738	2.8133	2.7747	4.5451	3.6094	3.9972
C2	1.3409		2.5581	1.5017	3.6162	2.5239	2.0796	1.0918	2.7237	2.1516	3.2431	2.1270	4.5451	3.6094	3.9972	3.4738	2.8133	2.7747
C3	1.5017	2.5581		3.1986	1.5339	4.2911	2.1944	3.5055	1.0950	2.8017	1.0997	3.9323	2.1828	2.1805	2.1833	5.0317	4.1304	4.9581
C4	2.5581	1.5017	3.1986		4.2911	1.5339	3.5055	2.1944	2.8017	1.0950	3.9323	1.0997	5.0317	4.1304	4.9581	2.1828	2.1805	2.1833
C5	2.5239	3.6162	1.5339	4.2911		5.5946	2.8401	4.4473	2.1634	3.8489	2.1545	4.7508	1.0953	1.0950	1.0959	6.2718	5.5803	6.2265
C6	3.6162	2.5239	4.2911	1.5339	5.5946		4.4473	2.8401	3.8489	2.1634	4.7508	2.1545	6.2718	5.5803	6.2265	1.0953	1.0950	1.0959
H7	1.0918	2.0796	2.1944	3.5055	2.8401	4.4473		2.3363	3.0939	3.7988	2.5257	4.0992	3.8334	3.2212	2.6491	5.4489	4.3968	4.6338
H8	2.0796	1.0918	3.5055	2.1944	4.4473	2.8401	2.3363		3.7988	3.0939	4.0992	2.5257	5.4489	4.3968	4.6338	3.8334	3.2212	2.6491
H9	2.1516	2.7237	1.0950	2.8017	2.1634	3.8489	3.0939	3.7988		2.0829	1.7548	3.5452	2.5093	2.5221	3.0811	4.4001	3.7182	4.6956
H10	2.7237	2.1516	2.8017	1.0950	3.8489	2.1634	3.7988	3.0939	2.0829		3.5452	1.7548	4.4001	3.7182	4.6956	2.5093	2.5221	3.0811
H11	2.1270	3.2431	1.0997	3.9323	2.1545	4.7508	2.5257	4.0992	1.7548	3.5452		4.8069	2.4823	3.0736	2.5253	5.5234	4.3392	5.4095
H12	3.2431	2.1270	3.9323	1.0997	4.7508	2.1545	4.0992	2.5257	3.5452	1.7548	4.8069		5.5234	4.3392	5.4095	2.4823	3.0736	2.5253
H13	3.4738	4.5451	2.1828	5.0317	1.0953	6.2718	3.8334	5.4489	2.5093	4.4001	2.4823	5.5234		1.7733	1.7696	6.8523	6.1735	7.0123
H14	2.8133	3.6094	2.1805	4.1304	1.0950	5.5803	3.2212	4.3968	2.5221	3.7182	3.0736	4.3392	1.7733		1.7675	6.1735	5.7743	6.1835
H15	2.7747	3.9972	2.1833	4.9581	1.0959	6.2265	2.6491	4.6338	3.0811	4.6956	2.5253	5.4095	1.7696	1.7675		7.0123	6.1835	6.7260
H16	4.5451	3.4738	5.0317	2.1828	6.2718	1.0953	5.4489	3.8334	4.4001	2.5093	5.5234	2.4823	6.8523	6.1735	7.0123		1.7733	1.7696
H17	3.6094	2.8133	4.1304	2.1805	5.5803	1.0950	4.3968	3.2212	3.7182	2.5221	4.3392	3.0736	6.1735	5.7743	6.1835	1.7733		1.7675
H18	3.9972	2.7747	4.9581	2.1833	6.2265	1.0959	4.6338	2.6491	4.6956	3.0811	5.4095	2.5253	7.0123	6.1835	6.7260	1.7696	1.7675

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	128.208	C1	C2	H8	117.122
C1	C3	C5	112.492	C1	C3	H9	110.943
C1	C3	H11	108.710	C2	C1	C3	128.208
C2	C1	H7	117.122	C2	C4	C6	112.492
C2	C4	H10	110.943	C2	C4	H12	108.710
C3	C1	H7	114.664	C3	C5	H13	111.146
C3	C5	H14	110.985	C3	C5	H15	111.150
C4	C2	H8	114.664	C4	C6	H16	111.146
C4	C6	H17	110.985	C4	C6	H18	111.150
C5	C3	H9	109.629	C5	C3	H11	108.662
C6	C4	H10	109.629	C6	C4	H12	108.662
H9	C3	H11	106.176	H10	C4	H12	106.176
H13	C5	H14	108.122	H13	C5	H15	107.718
H14	C5	H15	107.564	H16	C6	H17	108.122
H16	C6	H18	107.718	H17	C6	H18	107.564

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.150
2	C	-0.150
3	C	-0.163
4	C	-0.163
5	C	-0.614
6	C	-0.614
7	H	0.135
8	H	0.135
9	H	0.141
10	H	0.141
11	H	0.163
12	H	0.163
13	H	0.160
14	H	0.167
15	H	0.161
16	H	0.160
17	H	0.167
18	H	0.161

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	-41.938	0.507	0.000
y	0.507	-38.435	0.000
z	0.000	0.000	-39.309

Traceless
	x	y	z
x	-3.066	0.507	0.000
y	0.507	2.188	0.000
z	0.000	0.000	0.878

Polar
3z²-r²	1.756
x²-y²	-3.503
xy	0.507
xz	0.000
yz	0.000

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

	x	y	z
x	9.249	-1.098	0.000
y	-1.098	14.070	0.000
z	0.000	0.000	9.672

<r²> (average value of r²) Å²

<r²>	259.516
(<r²>)^1/2	16.110

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

using model chemistry: B3PW91/6-31+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: B3PW91/6-31+G**

States and conformations

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