CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31G**

	hartrees
Energy at 0K	-235.728062
Energy at 298.15K	-235.740169
HF Energy	-235.728062
Nuclear repulsion energy	231.190350

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 M06-2X/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3006	58.90
2	A	3152	2996	0.93
3	A	3148	2992	50.85
4	A	3127	2972	0.46
5	A	3066	2914	0.84
6	A	3064	2912	5.09
7	A	1778	1689	0.78
8	A	1522	1447	8.37
9	A	1512	1437	3.16
10	A	1502	1428	0.24
11	A	1420	1350	0.19
12	A	1355	1288	0.33
13	A	1311	1246	0.05
14	A	1278	1214	0.16
15	A	1099	1045	0.53
16	A	1078	1025	0.71
17	A	1040	989	0.00
18	A	1018	967	1.26
19	A	861	818	1.41
20	A	780	741	0.57
21	A	518	493	0.33
22	A	312	297	0.00
23	A	194	184	0.03
24	A	186	177	0.00
25	A	9	8	0.01
26	B	3152	2996	65.73
27	B	3147	2991	0.94
28	B	3138	2983	3.84
29	B	3114	2959	5.79
30	B	3065	2913	65.04
31	B	3062	2910	34.08
32	B	1520	1445	2.40
33	B	1512	1437	7.92
34	B	1492	1418	0.70
35	B	1449	1377	3.37
36	B	1420	1349	3.18
37	B	1333	1267	11.22
38	B	1289	1225	0.17
39	B	1181	1123	0.19
40	B	1102	1048	6.05
41	B	1056	1004	3.09
42	B	921	875	6.99
43	B	813	772	4.32
44	B	760	722	28.99
45	B	560	532	5.82
46	B	359	341	0.90
47	B	220	209	0.03
48	B	16	15	0.08

Unscaled Zero Point Vibrational Energy (zpe) 36586.6 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 34772.0 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 M06-2X/6-31G**

A	B	C
0.28776	0.05075	0.04841

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

Geometric Data calculated at M06-2X/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.667	0.849
C2	-0.007	-0.667	0.849
C3	-0.007	1.588	-0.338
C4	0.007	-1.588	-0.338
C5	-1.275	2.448	-0.368
C6	1.275	-2.448	-0.368
H7	0.003	1.172	1.816
H8	-0.003	-1.172	1.816
H9	0.080	1.025	-1.272
H10	-0.080	-1.025	-1.272
H11	0.870	2.246	-0.290
H12	-0.870	-2.246	-0.290
H13	-1.262	3.146	-1.209
H14	-2.165	1.819	-0.456
H15	-1.371	3.031	0.553
H16	1.262	-3.146	-1.209
H17	2.165	-1.819	-0.456
H18	1.371	-3.031	0.553

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3339	1.5028	2.5482	2.5096	3.5765	1.0907	2.0776	2.1522	2.7142	2.1290	3.2478	3.4631	2.7835	2.7520	4.5111	3.5407	3.9520
C2	1.3339		2.5482	1.5028	3.5765	2.5096	2.0776	1.0907	2.7142	2.1522	3.2478	2.1290	4.5111	3.5407	3.9520	3.4631	2.7835	2.7520
C3	1.5028	2.5482		3.1752	1.5325	4.2345	2.1940	3.5010	1.0935	2.7748	1.0973	3.9293	2.1820	2.1729	2.1765	4.9778	4.0414	4.9012
C4	2.5482	1.5028	3.1752		4.2345	1.5325	3.5010	2.1940	2.7748	1.0935	3.9293	1.0973	4.9778	4.0414	4.9012	2.1820	2.1729	2.1765
C5	2.5096	3.5765	1.5325	4.2345		5.5202	2.8338	4.4150	2.1631	3.7820	2.1555	4.7117	1.0931	1.0933	1.0943	6.1999	5.4811	6.1534
C6	3.5765	2.5096	4.2345	1.5325	5.5202		4.4150	2.8338	3.7820	2.1631	4.7117	2.1555	6.1999	5.4811	6.1534	1.0931	1.0933	1.0943
H7	1.0907	2.0776	2.1940	3.5010	2.8338	4.4150		2.3443	3.0921	3.7902	2.5171	4.1079	3.8270	3.2063	2.6335	5.4205	4.3336	4.5964
H8	2.0776	1.0907	3.5010	2.1940	4.4150	2.8338	2.3443		3.7902	3.0921	4.1079	2.5171	5.4205	4.3336	4.5964	3.8270	3.2063	2.6335
H9	2.1522	2.7142	1.0935	2.7748	2.1631	3.7820	3.0921	3.7902		2.0552	1.7548	3.5440	2.5113	2.5166	3.0758	4.3356	3.6185	4.6305
H10	2.7142	2.1522	2.7748	1.0935	3.7820	2.1631	3.7902	3.0921	2.0552		3.5440	1.7548	4.3356	3.6185	4.6305	2.5113	2.5166	3.0758
H11	2.1290	3.2478	1.0973	3.9293	2.1555	4.7117	2.5171	4.1079	1.7548	3.5440		4.8162	2.4897	3.0686	2.5192	5.4839	4.2688	5.3665
H12	3.2478	2.1290	3.9293	1.0973	4.7117	2.1555	4.1079	2.5171	3.5440	1.7548	4.8162		5.4839	4.2688	5.3665	2.4897	3.0686	2.5192
H13	3.4631	4.5111	2.1820	4.9778	1.0931	6.1999	3.8270	5.4205	2.5113	4.3356	2.4897	5.4839		1.7732	1.7693	6.7799	6.0792	6.9419
H14	2.7835	3.5407	2.1729	4.0414	1.0933	5.4811	3.2063	4.3336	2.5166	3.6185	3.0686	4.2688	1.7732		1.7659	6.0792	5.6543	6.0855
H15	2.7520	3.9520	2.1765	4.9012	1.0943	6.1534	2.6335	4.5964	3.0758	4.6305	2.5192	5.3665	1.7693	1.7659		6.9419	6.0855	6.6524
H16	4.5111	3.4631	4.9778	2.1820	6.1999	1.0931	5.4205	3.8270	4.3356	2.5113	5.4839	2.4897	6.7799	6.0792	6.9419		1.7732	1.7693
H17	3.5407	2.7835	4.0414	2.1729	5.4811	1.0933	4.3336	3.2063	3.6185	2.5166	4.2688	3.0686	6.0792	5.6543	6.0855	1.7732		1.7659
H18	3.9520	2.7520	4.9012	2.1765	6.1534	1.0943	4.5964	2.6335	4.6305	3.0758	5.3665	2.5192	6.9419	6.0855	6.6524	1.7693	1.7659

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	127.770	C1	C2	H8	117.589
C1	C3	C5	111.539	C1	C3	H9	110.998
C1	C3	H11	108.934	C2	C1	C3	127.770
C2	C1	H7	117.589	C2	C4	C6	111.539
C2	C4	H10	110.998	C2	C4	H12	108.934
C3	C1	H7	114.621	C3	C5	H13	111.314
C3	C5	H14	110.578	C3	C5	H15	110.802
C4	C2	H8	114.621	C4	C6	H16	111.314
C4	C6	H17	110.578	C4	C6	H18	110.802
C5	C3	H9	109.789	C5	C3	H11	108.976
C6	C4	H10	109.789	C6	C4	H12	108.976
H9	C3	H11	106.450	H10	C4	H12	106.450
H13	C5	H14	108.392	H13	C5	H15	107.969
H14	C5	H15	107.657	H16	C6	H17	108.392
H16	C6	H18	107.969	H17	C6	H18	107.657

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.094
2	C	-0.094
3	C	-0.258
4	C	-0.258
5	C	-0.357
6	C	-0.357
7	H	0.102
8	H	0.102
9	H	0.115
10	H	0.115
11	H	0.126
12	H	0.126
13	H	0.120
14	H	0.127
15	H	0.120
16	H	0.120
17	H	0.127
18	H	0.120

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	-0.196	0.196
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.233	0.378	0.000
y	0.378	-38.190	0.000
z	0.000	0.000	-38.885

Traceless
	x	y	z
x	-2.696	0.378	0.000
y	0.378	1.869	0.000
z	0.000	0.000	0.827

Polar
3z²-r²	1.653
x²-y²	-3.043
xy	0.378
xz	0.000
yz	0.000

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

	x	y	z
x	7.679	-0.844	0.000
y	-0.844	12.671	0.000
z	0.000	0.000	8.821

<r²> (average value of r²) Å²

<r²>	254.789
(<r²>)^1/2	15.962

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

using model chemistry: M06-2X/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: M06-2X/6-31G**

States and conformations

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