CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-235.699366
Energy at 298.15K	-235.711692
HF Energy	-235.699366
Nuclear repulsion energy	231.169401

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3017	60.56
2	A	3161	3001	0.24
3	A	3155	2995	68.41
4	A	3130	2971	1.73
5	A	3076	2920	0.20
6	A	3061	2906	5.74
7	A	1774	1684	0.87
8	A	1537	1459	8.74
9	A	1528	1450	3.50
10	A	1515	1438	0.80
11	A	1435	1362	0.20
12	A	1362	1293	0.40
13	A	1318	1251	0.05
14	A	1288	1223	0.21
15	A	1104	1048	0.80
16	A	1081	1026	1.25
17	A	1043	990	0.07
18	A	1018	966	1.12
19	A	864	820	1.77
20	A	786	746	0.77
21	A	516	490	0.36
22	A	304	288	0.00
23	A	207	196	0.00
24	A	194	185	0.04
25	A	61	58	0.01
26	B	3162	3001	77.47
27	B	3156	2996	2.04
28	B	3151	2991	2.71
29	B	3122	2963	5.77
30	B	3076	2920	69.93
31	B	3060	2905	47.36
32	B	1536	1458	2.50
33	B	1528	1450	8.79
34	B	1507	1431	1.07
35	B	1460	1386	4.47
36	B	1434	1361	2.56
37	B	1343	1275	13.35
38	B	1300	1234	0.35
39	B	1191	1131	0.20
40	B	1109	1052	6.01
41	B	1062	1008	3.57
42	B	927	880	7.90
43	B	818	777	5.10
44	B	763	725	29.06
45	B	568	540	6.81
46	B	355	337	0.83
47	B	242	230	0.03
48	B	54	52	0.10

Unscaled Zero Point Vibrational Energy (zpe) 36809.8 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 34943.5 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 B1B95/6-31G*

A	B	C
0.29466	0.05023	0.04791

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.667	0.840
C2	-0.005	-0.667	0.840
C3	-0.005	1.591	-0.338
C4	0.005	-1.591	-0.338
C5	-1.245	2.484	-0.360
C6	1.245	-2.484	-0.360
H7	0.002	1.168	1.808
H8	-0.002	-1.168	1.808
H9	0.062	1.031	-1.274
H10	-0.062	-1.031	-1.274
H11	0.888	2.228	-0.298
H12	-0.888	-2.228	-0.298
H13	-1.212	3.185	-1.198
H14	-2.154	1.886	-0.453
H15	-1.326	3.068	0.561
H16	1.212	-3.185	-1.198
H17	2.154	-1.886	-0.453
H18	1.326	-3.068	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		1.3342	1.4973	2.5468	2.5108	3.5926	1.0895	2.0747	2.1461	2.7124	2.1237	3.2361	3.4608	2.7964	2.7589	4.5224	3.5787	3.9712
C2	1.3342		2.5468	1.4973	3.5926	2.5108	2.0747	1.0895	2.7124	2.1461	3.2361	2.1237	4.5224	3.5787	3.9712	3.4608	2.7964	2.7589
C3	1.4973	2.5468		3.1814	1.5280	4.2619	2.1870	3.4952	1.0927	2.7840	1.0973	3.9191	2.1768	2.1724	2.1756	5.0031	4.0940	4.9274
C4	2.5468	1.4973	3.1814		4.2619	1.5280	3.4952	2.1870	2.7840	1.0927	3.9191	1.0973	5.0031	4.0940	4.9274	2.1768	2.1724	2.1756
C5	2.5108	3.5926	1.5280	4.2619		5.5564	2.8258	4.4253	2.1570	3.8191	2.1485	4.7253	1.0930	1.0926	1.0938	6.2350	5.5365	6.1866
C6	3.5926	2.5108	4.2619	1.5280	5.5564		4.4253	2.8258	3.8191	2.1570	4.7253	2.1485	6.2350	5.5365	6.1866	1.0930	1.0926	1.0938
H7	1.0895	2.0747	2.1870	3.4952	2.8258	4.4253		2.3365	3.0854	3.7863	2.5183	4.0936	3.8178	3.2051	2.6314	5.4270	4.3668	4.6098
H8	2.0747	1.0895	3.4952	2.1870	4.4253	2.8258	2.3365		3.7863	3.0854	4.0936	2.5183	5.4270	4.3668	4.6098	3.8178	3.2051	2.6314
H9	2.1461	2.7124	1.0927	2.7840	2.1570	3.8191	3.0854	3.7863		2.0649	1.7514	3.5312	2.5041	2.5131	3.0725	4.3708	3.6822	4.6648
H10	2.7124	2.1461	2.7840	1.0927	3.8191	2.1570	3.7863	3.0854	2.0649		3.5312	1.7514	4.3708	3.6822	4.6648	2.5041	2.5131	3.0725
H11	2.1237	3.2361	1.0973	3.9191	2.1485	4.7253	2.5183	4.0936	1.7514	3.5312		4.7958	2.4768	3.0650	2.5182	5.4969	4.3066	5.3823
H12	3.2361	2.1237	3.9191	1.0973	4.7253	2.1485	4.0936	2.5183	3.5312	1.7514	4.7958		5.4969	4.3066	5.3823	2.4768	3.0650	2.5182
H13	3.4608	4.5224	2.1768	5.0031	1.0930	6.2350	3.8178	5.4270	2.5041	4.3708	2.4768	5.4969		1.7701	1.7664	6.8163	6.1320	6.9737
H14	2.7964	3.5787	2.1724	4.0940	1.0926	5.5365	3.2051	4.3668	2.5131	3.6822	3.0650	4.3066	1.7701		1.7640	6.1320	5.7259	6.1377
H15	2.7589	3.9712	2.1756	4.9274	1.0938	6.1866	2.6314	4.6098	3.0725	4.6648	2.5182	5.3823	1.7664	1.7640		6.9737	6.1377	6.6836
H16	4.5224	3.4608	5.0031	2.1768	6.2350	1.0930	5.4270	3.8178	4.3708	2.5041	5.4969	2.4768	6.8163	6.1320	6.9737		1.7701	1.7664
H17	3.5787	2.7964	4.0940	2.1724	5.5365	1.0926	4.3668	3.2051	3.6822	2.5131	4.3066	3.0650	6.1320	5.7259	6.1377	1.7701		1.7640
H18	3.9712	2.7589	4.9274	2.1756	6.1866	1.0938	4.6098	2.6314	4.6648	3.0725	5.3823	2.5182	6.9737	6.1377	6.6836	1.7664	1.7640

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	128.081	C1	C2	H8	117.383
C1	C3	C5	112.186	C1	C3	H9	110.950
C1	C3	H11	108.894	C2	C1	C3	128.081
C2	C1	H7	117.383	C2	C4	C6	112.186
C2	C4	H10	110.950	C2	C4	H12	108.894
C3	C1	H7	114.526	C3	C5	H13	111.224
C3	C5	H14	110.894	C3	C5	H15	111.080
C4	C2	H8	114.526	C4	C6	H16	111.224
C4	C6	H17	110.894	C4	C6	H18	111.080
C5	C3	H9	109.666	C5	C3	H11	108.738
C6	C4	H10	109.666	C6	C4	H12	108.738
H9	C3	H11	106.201	H10	C4	H12	106.201
H13	C5	H14	108.170	H13	C5	H15	107.754
H14	C5	H15	107.566	H16	C6	H17	108.170
H16	C6	H18	107.754	H17	C6	H18	107.566

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.123
2	C	-0.123
3	C	-0.347
4	C	-0.347
5	C	-0.487
6	C	-0.487
7	H	0.140
8	H	0.140
9	H	0.162
10	H	0.162
11	H	0.165
12	H	0.165
13	H	0.161
14	H	0.168
15	H	0.161
16	H	0.161
17	H	0.168
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	-0.201	0.201
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.846	0.454	0.000
y	0.454	-37.866	0.000
z	0.000	0.000	-38.475

Traceless
	x	y	z
x	-2.675	0.454	0.000
y	0.454	1.795	0.000
z	0.000	0.000	0.881

Polar
3z²-r²	1.761
x²-y²	-2.980
xy	0.454
xz	0.000
yz	0.000

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

	x	y	z
x	7.500	-0.879	0.000
y	-0.879	12.696	0.000
z	0.000	0.000	8.649

<r²> (average value of r²) Å²

<r²>	256.318
(<r²>)^1/2	16.010

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

using model chemistry: B1B95/6-31G*

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: B1B95/6-31G*

States and conformations

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