CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-235.868568
Energy at 298.15K	-235.880897
HF Energy	-235.868568
Nuclear repulsion energy	229.918890

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 B3LYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3020	61.32
2	A	3119	2997	0.15
3	A	3114	2992	79.09
4	A	3090	2968	2.17
5	A	3042	2923	0.31
6	A	3019	2901	5.01
7	A	1741	1673	0.74
8	A	1524	1464	6.55
9	A	1513	1453	2.82
10	A	1502	1444	0.22
11	A	1424	1368	0.19
12	A	1356	1303	0.63
13	A	1311	1260	0.01
14	A	1283	1232	0.15
15	A	1093	1050	0.65
16	A	1078	1036	0.87
17	A	1024	984	0.09
18	A	1006	967	0.87
19	A	849	815	1.61
20	A	784	753	0.58
21	A	513	493	0.32
22	A	305	293	0.00
23	A	207	199	0.00
24	A	198	190	0.04
25	A	61	59	0.01
26	B	3121	2999	66.28
27	B	3118	2996	22.70
28	B	3111	2989	0.82
29	B	3078	2957	8.19
30	B	3041	2922	72.28
31	B	3018	2900	53.62
32	B	1521	1462	1.88
33	B	1513	1453	6.57
34	B	1492	1434	0.71
35	B	1450	1393	3.62
36	B	1422	1366	1.26
37	B	1336	1284	16.69
38	B	1292	1242	0.45
39	B	1182	1135	0.16
40	B	1100	1057	5.63
41	B	1035	994	3.62
42	B	914	879	7.13
43	B	816	784	4.82
44	B	759	729	24.48
45	B	568	545	6.07
46	B	361	347	0.72
47	B	241	231	0.02
48	B	53	51	0.09

Unscaled Zero Point Vibrational Energy (zpe) 36418.6 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 34991.0 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 B3LYP/6-31G**

A	B	C
0.29282	0.04948	0.04719

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.669	0.844
C2	-0.005	-0.669	0.844
C3	-0.005	1.602	-0.338
C4	0.005	-1.602	-0.338
C5	-1.248	2.508	-0.363
C6	1.248	-2.508	-0.363
H7	0.001	1.170	1.814
H8	-0.001	-1.170	1.814
H9	0.062	1.045	-1.278
H10	-0.062	-1.045	-1.278
H11	0.891	2.238	-0.295
H12	-0.891	-2.238	-0.295
H13	-1.207	3.212	-1.200
H14	-2.163	1.914	-0.461
H15	-1.330	3.091	0.560
H16	1.207	-3.212	-1.200
H17	2.163	-1.914	-0.461
H18	1.330	-3.091	0.560

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3386	1.5058	2.5605	2.5311	3.6190	1.0913	2.0791	2.1556	2.7285	2.1318	3.2484	3.4806	2.8200	2.7801	4.5489	3.6108	3.9975
C2	1.3386		2.5605	1.5058	3.6190	2.5311	2.0791	1.0913	2.7285	2.1556	3.2484	2.1318	4.5489	3.6108	3.9975	3.4806	2.8200	2.7801
C3	1.5058	2.5605		3.2041	1.5385	4.2965	2.1947	3.5090	1.0946	2.8093	1.0997	3.9414	2.1869	2.1840	2.1869	5.0388	4.1325	4.9615
C4	2.5605	1.5058	3.2041		4.2965	1.5385	3.5090	2.1947	2.8093	1.0946	3.9414	1.0997	5.0388	4.1325	4.9615	2.1869	2.1840	2.1869
C5	2.5311	3.6190	1.5385	4.2965		5.6022	2.8443	4.4518	2.1663	3.8552	2.1575	4.7596	1.0950	1.0946	1.0956	6.2806	5.5855	6.2329
C6	3.6190	2.5311	4.2965	1.5385	5.6022		4.4518	2.8443	3.8552	2.1663	4.7596	2.1575	6.2806	5.5855	6.2329	1.0950	1.0946	1.0956
H7	1.0913	2.0791	2.1947	3.5090	2.8443	4.4518		2.3396	3.0946	3.8034	2.5257	4.1056	3.8363	3.2271	2.6526	5.4536	4.4002	4.6362
H8	2.0791	1.0913	3.5090	2.1947	4.4518	2.8443	2.3396		3.8034	3.0946	4.1056	2.5257	5.4536	4.4002	4.6362	3.8363	3.2271	2.6526
H9	2.1556	2.7285	1.0946	2.8093	2.1663	3.8552	3.0946	3.8034		2.0933	1.7543	3.5571	2.5129	2.5244	3.0832	4.4090	3.7195	4.7004
H10	2.7285	2.1556	2.8093	1.0946	3.8552	2.1663	3.8034	3.0946	2.0933		3.5571	1.7543	4.4090	3.7195	4.7004	2.5129	2.5244	3.0832
H11	2.1318	3.2484	1.0997	3.9414	2.1575	4.7596	2.5257	4.1056	1.7543	3.5571		4.8181	2.4845	3.0757	2.5290	5.5341	4.3459	5.4153
H12	3.2484	2.1318	3.9414	1.0997	4.7596	2.1575	4.1056	2.5257	3.5571	1.7543	4.8181		5.5341	4.3459	5.4153	2.4845	3.0757	2.5290
H13	3.4806	4.5489	2.1869	5.0388	1.0950	6.2806	3.8363	5.4536	2.5129	4.4090	2.4845	5.5341		1.7730	1.7692	6.8631	6.1793	7.0195
H14	2.8200	3.6108	2.1840	4.1325	1.0946	5.5855	3.2271	4.4002	2.5244	3.7195	3.0757	4.3459	1.7730		1.7669	6.1793	5.7765	6.1889
H15	2.7801	3.9975	2.1869	4.9615	1.0956	6.2329	2.6526	4.6362	3.0832	4.7004	2.5290	5.4153	1.7692	1.7669		7.0195	6.1889	6.7308
H16	4.5489	3.4806	5.0388	2.1869	6.2806	1.0950	5.4536	3.8363	4.4090	2.5129	5.5341	2.4845	6.8631	6.1793	7.0195		1.7730	1.7692
H17	3.6108	2.8200	4.1325	2.1840	5.5855	1.0946	4.4002	3.2271	3.7195	2.5244	4.3459	3.0757	6.1793	5.7765	6.1889	1.7730		1.7669
H18	3.9975	2.7801	4.9615	2.1869	6.2329	1.0956	4.6362	2.6526	4.7004	3.0832	5.4153	2.5290	7.0195	6.1889	6.7308	1.7692	1.7669

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	128.272	C1	C2	H8	117.299
C1	C3	C5	112.490	C1	C3	H9	110.993
C1	C3	H11	108.810	C2	C1	C3	128.272
C2	C1	H7	117.299	C2	C4	C6	112.490
C2	C4	H10	110.993	C2	C4	H12	108.810
C3	C1	H7	114.419	C3	C5	H13	111.167
C3	C5	H14	110.962	C3	C5	H15	111.127
C4	C2	H8	114.419	C4	C6	H16	111.167
C4	C6	H17	110.962	C4	C6	H18	111.127
C5	C3	H9	109.566	C5	C3	H11	108.585
C6	C4	H10	109.566	C6	C4	H12	108.585
H9	C3	H11	106.166	H10	C4	H12	106.166
H13	C5	H14	108.146	H13	C5	H15	107.733
H14	C5	H15	107.551	H16	C6	H17	108.146
H16	C6	H18	107.733	H17	C6	H18	107.551

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.062
2	C	-0.062
3	C	-0.211
4	C	-0.211
5	C	-0.313
6	C	-0.313
7	H	0.073
8	H	0.073
9	H	0.096
10	H	0.096
11	H	0.103
12	H	0.103
13	H	0.100
14	H	0.110
15	H	0.103
16	H	0.100
17	H	0.110
18	H	0.103

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	-0.208	0.208
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.004	0.398	0.000
y	0.398	-38.261	0.000
z	0.000	0.000	-38.895

Traceless
	x	y	z
x	-2.426	0.398	0.000
y	0.398	1.689	0.000
z	0.000	0.000	0.738

Polar
3z²-r²	1.476
x²-y²	-2.743
xy	0.398
xz	0.000
yz	0.000

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

	x	y	z
x	7.660	-0.923	0.000
y	-0.923	12.990	0.000
z	0.000	0.000	8.813

<r²> (average value of r²) Å²

<r²>	259.808
(<r²>)^1/2	16.119

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

using model chemistry: B3LYP/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: B3LYP/6-31G**

States and conformations

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