CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/cc-pVDZ

	hartrees
Energy at 0K	-235.803992
Energy at 298.15K	-235.816353
HF Energy	-235.803992
Nuclear repulsion energy	230.515436

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3037	46.87
2	A	3148	3017	1.81
3	A	3143	3012	59.46
4	A	3114	2984	4.11
5	A	3057	2930	0.51
6	A	3046	2919	6.34
7	A	1762	1689	1.40
8	A	1486	1424	9.55
9	A	1473	1412	3.43
10	A	1465	1404	0.20
11	A	1397	1339	0.09
12	A	1340	1284	0.67
13	A	1300	1246	0.05
14	A	1268	1215	0.13
15	A	1092	1047	0.34
16	A	1069	1025	1.36
17	A	1041	997	0.08
18	A	1012	970	0.91
19	A	861	825	1.78
20	A	783	750	0.75
21	A	518	496	0.34
22	A	307	294	0.00
23	A	205	197	0.00
24	A	197	189	0.05
25	A	62	59	0.01
26	B	3149	3017	66.82
27	B	3145	3014	1.52
28	B	3140	3009	1.66
29	B	3106	2976	5.91
30	B	3057	2929	70.08
31	B	3045	2918	46.37
32	B	1485	1424	3.63
33	B	1474	1412	8.55
34	B	1458	1397	0.63
35	B	1435	1375	2.46
36	B	1397	1338	2.31
37	B	1319	1264	13.03
38	B	1280	1227	0.35
39	B	1177	1128	0.07
40	B	1094	1049	6.74
41	B	1061	1017	3.47
42	B	921	883	8.36
43	B	813	780	5.28
44	B	760	728	28.95
45	B	569	545	6.47
46	B	358	343	0.87
47	B	241	231	0.05
48	B	53	50	0.11

Unscaled Zero Point Vibrational Energy (zpe) 36424.6 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 34905.7 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/cc-pVDZ

A	B	C
0.29225	0.05005	0.04769

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

Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.669	0.845
C2	-0.005	-0.669	0.845
C3	-0.005	1.593	-0.335
C4	0.005	-1.593	-0.335
C5	-1.242	2.490	-0.367
C6	1.242	-2.490	-0.367
H7	0.001	1.170	1.821
H8	-0.001	-1.170	1.821
H9	0.069	1.028	-1.275
H10	-0.069	-1.028	-1.275
H11	0.895	2.232	-0.290
H12	-0.895	-2.232	-0.290
H13	-1.204	3.193	-1.211
H14	-2.161	1.892	-0.462
H15	-1.328	3.082	0.557
H16	1.204	-3.193	-1.211
H17	2.161	-1.892	-0.462
H18	1.328	-3.082	0.557

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	1.4988	2.5517	2.5173	3.6026	1.0964	2.0818	2.1516	2.7169	2.1268	3.2426	3.4725	2.8096	2.7717	4.5370	3.5943	3.9886
C2	1.3386		2.5517	1.4988	3.6026	2.5173	2.0818	1.0964	2.7169	2.1516	3.2426	2.1268	4.5370	3.5943	3.9886	3.4725	2.8096	2.7717
C3	1.4988	2.5517		3.1861	1.5285	4.2689	2.1969	3.5044	1.0997	2.7849	1.1043	3.9272	2.1830	2.1805	2.1831	5.0134	4.1051	4.9427
C4	2.5517	1.4988	3.1861		4.2689	1.5285	3.5044	2.1969	2.7849	1.0997	3.9272	1.1043	5.0134	4.1051	4.9427	2.1830	2.1805	2.1831
C5	2.5173	3.6026	1.5285	4.2689		5.5646	2.8410	4.4405	2.1641	3.8172	2.1542	4.7346	1.0998	1.1000	1.1009	6.2440	5.5488	6.2054
C6	3.6026	2.5173	4.2689	1.5285	5.5646		4.4405	2.8410	3.8172	2.1641	4.7346	2.1542	6.2440	5.5488	6.2054	1.0998	1.1000	1.1009
H7	1.0964	2.0818	2.1969	3.5044	2.8410	4.4405		2.3397	3.1000	3.7972	2.5267	4.1023	3.8388	3.2256	2.6496	5.4475	4.3879	4.6303
H8	2.0818	1.0964	3.5044	2.1969	4.4405	2.8410	2.3397		3.7972	3.1000	4.1023	2.5267	5.4475	4.3879	4.6303	3.8388	3.2256	2.6496
H9	2.1516	2.7169	1.0997	2.7849	2.1641	3.8172	3.1000	3.7972		2.0597	1.7612	3.5387	2.5128	2.5265	3.0876	4.3708	3.6824	4.6725
H10	2.7169	2.1516	2.7849	1.0997	3.8172	2.1641	3.7972	3.1000	2.0597		3.5387	1.7612	4.3708	3.6824	4.6725	2.5128	2.5265	3.0876
H11	2.1268	3.2426	1.1043	3.9272	2.1542	4.7346	2.5267	4.1023	1.7612	3.5387		4.8089	2.4854	3.0796	2.5271	5.5109	4.3170	5.3984
H12	3.2426	2.1268	3.9272	1.1043	4.7346	2.1542	4.1023	2.5267	3.5387	1.7612	4.8089		5.5109	4.3170	5.3984	2.4854	3.0796	2.5271
H13	3.4725	4.5370	2.1830	5.0134	1.0998	6.2440	3.8388	5.4475	2.5128	4.3708	2.4854	5.5109		1.7804	1.7762	6.8248	6.1433	6.9941
H14	2.8096	3.5943	2.1805	4.1051	1.1000	5.5488	3.2256	4.3879	2.5265	3.6824	3.0796	4.3170	1.7804		1.7742	6.1433	5.7443	6.1610
H15	2.7717	3.9886	2.1831	4.9427	1.1009	6.2054	2.6496	4.6303	3.0876	4.6725	2.5271	5.3984	1.7762	1.7742		6.9941	6.1610	6.7126
H16	4.5370	3.4725	5.0134	2.1830	6.2440	1.0998	5.4475	3.8388	4.3708	2.5128	5.5109	2.4854	6.8248	6.1433	6.9941		1.7804	1.7762
H17	3.5943	2.8096	4.1051	2.1805	5.5488	1.1000	4.3879	3.2256	3.6824	2.5265	4.3170	3.0796	6.1433	5.7443	6.1610	1.7804		1.7742
H18	3.9886	2.7717	4.9427	2.1831	6.2054	1.1009	4.6303	2.6496	4.6725	3.0876	5.3984	2.5271	6.9941	6.1610	6.7126	1.7762	1.7742

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	128.042	C1	C2	H8	117.163
C1	C3	C5	112.512	C1	C3	H9	110.852
C1	C3	H11	108.630	C2	C1	C3	128.042
C2	C1	H7	117.163	C2	C4	C6	112.512
C2	C4	H10	110.852	C2	C4	H12	108.630
C3	C1	H7	114.785	C3	C5	H13	111.267
C3	C5	H14	111.059	C3	C5	H15	111.213
C4	C2	H8	114.785	C4	C6	H16	111.267
C4	C6	H17	111.059	C4	C6	H18	111.213
C5	C3	H9	109.786	C5	C3	H11	108.743
C6	C4	H10	109.786	C6	C4	H12	108.743
H9	C3	H11	106.084	H10	C4	H12	106.084
H13	C5	H14	108.066	H13	C5	H15	107.629
H14	C5	H15	107.434	H16	C6	H17	108.066
H16	C6	H18	107.629	H17	C6	H18	107.434

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.071
2	C	-0.071
3	C	-0.055
4	C	-0.055
5	C	-0.088
6	C	-0.088
7	H	0.007
8	H	0.007
9	H	0.031
10	H	0.031
11	H	0.048
12	H	0.048
13	H	0.038
14	H	0.048
15	H	0.042
16	H	0.038
17	H	0.048
18	H	0.042

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	-0.266	0.266
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.252	0.470	0.000
y	0.470	-38.099	0.000
z	0.000	0.000	-38.908

Traceless
	x	y	z
x	-2.749	0.470	0.000
y	0.470	1.981	0.000
z	0.000	0.000	0.768

Polar
3z²-r²	1.535
x²-y²	-3.153
xy	0.470
xz	0.000
yz	0.000

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

	x	y	z
x	8.163	-1.053	0.000
y	-1.053	13.409	0.000
z	0.000	0.000	9.164

<r²> (average value of r²) Å²

<r²>	257.649
(<r²>)^1/2	16.051

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

using model chemistry: mPW1PW91/cc-pVDZ

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/cc-pVDZ

States and conformations

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