CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-235.836292
Energy at 298.15K	-235.848662
HF Energy	-235.836292
Nuclear repulsion energy	231.187542

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3013	65.48
2	A	3133	2990	1.77
3	A	3128	2985	85.03
4	A	3104	2962	0.72
5	A	3054	2915	0.45
6	A	3041	2902	5.79
7	A	1754	1674	1.20
8	A	1528	1458	13.79
9	A	1518	1449	4.87
10	A	1508	1439	0.44
11	A	1425	1360	0.13
12	A	1359	1297	0.15
13	A	1321	1261	0.08
14	A	1288	1230	0.18
15	A	1102	1052	0.73
16	A	1085	1035	1.51
17	A	1037	990	0.18
18	A	1012	966	1.11
19	A	859	820	1.60
20	A	785	750	0.83
21	A	521	498	0.29
22	A	308	294	0.00
23	A	208	198	0.00
24	A	199	190	0.03
25	A	59	56	0.01
26	B	3135	2992	76.54
27	B	3131	2988	24.99
28	B	3124	2982	1.18
29	B	3093	2952	6.32
30	B	3053	2914	81.93
31	B	3040	2901	52.49
32	B	1526	1457	5.03
33	B	1518	1449	11.48
34	B	1498	1430	2.29
35	B	1455	1389	4.95
36	B	1424	1359	6.51
37	B	1340	1278	8.08
38	B	1302	1243	0.25
39	B	1189	1135	0.14
40	B	1106	1056	7.53
41	B	1055	1007	3.52
42	B	923	881	8.26
43	B	818	781	5.88
44	B	759	725	39.53
45	B	568	543	6.26
46	B	361	345	1.19
47	B	241	230	0.07
48	B	53	50	0.11

Unscaled Zero Point Vibrational Energy (zpe) 36602.9 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 34933.8 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 mPW1PW91/6-311G*

A	B	C
0.29184	0.05037	0.04804

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.666	0.844
C2	-0.005	-0.666	0.844
C3	-0.005	1.592	-0.333
C4	0.005	-1.592	-0.333
C5	-1.254	2.472	-0.368
C6	1.254	-2.472	-0.368
H7	0.002	1.165	1.813
H8	-0.002	-1.165	1.813
H9	0.081	1.038	-1.270
H10	-0.081	-1.038	-1.270
H11	0.880	2.238	-0.281
H12	-0.880	-2.238	-0.281
H13	-1.223	3.173	-1.205
H14	-2.157	1.866	-0.469
H15	-1.353	3.057	0.550
H16	1.223	-3.173	-1.205
H17	2.157	-1.866	-0.469
H18	1.353	-3.057	0.550

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3327	1.4975	2.5468	2.5127	3.5885	1.0897	2.0718	2.1479	2.7168	2.1218	3.2379	3.4626	2.7994	2.7653	4.5192	3.5732	3.9711
C2	1.3327		2.5468	1.4975	3.5885	2.5127	2.0718	1.0897	2.7168	2.1479	3.2379	2.1218	4.5192	3.5732	3.9711	3.4626	2.7994	2.7653
C3	1.4975	2.5468		3.1844	1.5285	4.2546	2.1881	3.4937	1.0924	2.7930	1.0970	3.9293	2.1779	2.1742	2.1779	4.9975	4.0805	4.9235
C4	2.5468	1.4975	3.1844		4.2546	1.5285	3.4937	2.1881	2.7930	1.0924	3.9293	1.0970	4.9975	4.0805	4.9235	2.1779	2.1742	2.1779
C5	2.5127	3.5885	1.5285	4.2546		5.5435	2.8359	4.4216	2.1574	3.8086	2.1493	4.7253	1.0926	1.0922	1.0932	6.2209	5.5193	6.1815
C6	3.5885	2.5127	4.2546	1.5285	5.5435		4.4216	2.8359	3.8086	2.1574	4.7253	2.1493	6.2209	5.5193	6.1815	1.0926	1.0922	1.0932
H7	1.0897	2.0718	2.1881	3.4937	2.8359	4.4216		2.3297	3.0868	3.7900	2.5117	4.0916	3.8264	3.2184	2.6480	5.4238	4.3632	4.6097
H8	2.0718	1.0897	3.4937	2.1881	4.4216	2.8359	2.3297		3.7900	3.0868	4.0916	2.5117	5.4238	4.3632	4.6097	3.8264	3.2184	2.6480
H9	2.1479	2.7168	1.0924	2.7930	2.1574	3.8086	3.0868	3.7900		2.0817	1.7487	3.5544	2.5029	2.5179	3.0738	4.3632	3.6581	4.6582
H10	2.7168	2.1479	2.7930	1.0924	3.8086	2.1574	3.7900	3.0868	2.0817		3.5544	1.7487	4.3632	3.6581	4.6582	2.5029	2.5179	3.0738
H11	2.1218	3.2379	1.0970	3.9293	2.1493	4.7253	2.5117	4.0916	1.7487	3.5544		4.8099	2.4803	3.0663	2.5198	5.5000	4.3018	5.3809
H12	3.2379	2.1218	3.9293	1.0970	4.7253	2.1493	4.0916	2.5117	3.5544	1.7487	4.8099		5.5000	4.3018	5.3809	2.4803	3.0663	2.5198
H13	3.4626	4.5192	2.1779	4.9975	1.0926	6.2209	3.8264	5.4238	2.5029	4.3632	2.4803	5.5000		1.7679	1.7636	6.8009	6.1120	6.9665
H14	2.7994	3.5732	2.1742	4.0805	1.0922	5.5193	3.2184	4.3632	2.5179	3.6581	3.0663	4.3018	1.7679		1.7619	6.1120	5.7044	6.1315
H15	2.7653	3.9711	2.1779	4.9235	1.0932	6.1815	2.6480	4.6097	3.0738	4.6582	2.5198	5.3809	1.7636	1.7619		6.9665	6.1315	6.6867
H16	4.5192	3.4626	4.9975	2.1779	6.2209	1.0926	5.4238	3.8264	4.3632	2.5029	5.5000	2.4803	6.8009	6.1120	6.9665		1.7679	1.7636
H17	3.5732	2.7994	4.0805	2.1742	5.5193	1.0922	4.3632	3.2184	3.6581	2.5179	4.3018	3.0663	6.1120	5.7044	6.1315	1.7679		1.7619
H18	3.9711	2.7653	4.9235	2.1779	6.1815	1.0932	4.6097	2.6480	4.6582	3.0738	5.3809	2.5198	6.9665	6.1315	6.6867	1.7636	1.7619

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	128.185	C1	C2	H8	117.221
C1	C3	C5	112.275	C1	C3	H9	111.099
C1	C3	H11	108.756	C2	C1	C3	128.185
C2	C1	H7	117.221	C2	C4	C6	112.275
C2	C4	H10	111.099	C2	C4	H12	108.756
C3	C1	H7	114.584	C3	C5	H13	111.301
C3	C5	H14	111.027	C3	C5	H15	111.267
C4	C2	H8	114.584	C4	C6	H16	111.301
C4	C6	H17	111.027	C4	C6	H18	111.267
C5	C3	H9	109.682	C5	C3	H11	108.789
C6	C4	H10	109.682	C6	C4	H12	108.789
H9	C3	H11	106.016	H10	C4	H12	106.016
H13	C5	H14	108.031	H13	C5	H15	107.576
H14	C5	H15	107.462	H16	C6	H17	108.031
H16	C6	H18	107.576	H17	C6	H18	107.462

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.175
2	C	-0.175
3	C	-0.487
4	C	-0.487
5	C	-0.649
6	C	-0.649
7	H	0.195
8	H	0.195
9	H	0.224
10	H	0.224
11	H	0.228
12	H	0.228
13	H	0.220
14	H	0.227
15	H	0.218
16	H	0.220
17	H	0.227
18	H	0.218

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	-0.230	0.230
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.883	0.627	0.000
y	0.627	-38.493	0.000
z	0.000	0.000	-38.964

Traceless
	x	y	z
x	-3.155	0.627	0.000
y	0.627	1.930	0.000
z	0.000	0.000	1.224

Polar
3z²-r²	2.449
x²-y²	-3.390
xy	0.627
xz	0.000
yz	0.000

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

	x	y	z
x	8.358	-1.042	0.000
y	-1.042	13.378	0.000
z	0.000	0.000	9.159

<r²> (average value of r²) Å²

<r²>	256.398
(<r²>)^1/2	16.012

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

using model chemistry: mPW1PW91/6-311G*

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: mPW1PW91/6-311G*

States and conformations

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