CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.816148
Energy at 298.15K	-235.828428
HF Energy	-235.816148
Nuclear repulsion energy	230.562297

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3035	47.11
2	A	3142	3011	0.38
3	A	3138	3007	71.41
4	A	3112	2982	1.59
5	A	3054	2926	0.27
6	A	3044	2917	7.51
7	A	1749	1676	2.74
8	A	1484	1422	11.14
9	A	1474	1412	2.88
10	A	1465	1404	0.29
11	A	1391	1333	0.22
12	A	1332	1277	0.32
13	A	1299	1245	0.04
14	A	1266	1213	0.11
15	A	1089	1044	0.25
16	A	1068	1023	1.04
17	A	1037	993	0.30
18	A	1001	959	0.87
19	A	858	822	1.24
20	A	774	741	0.81
21	A	513	492	0.27
22	A	298	286	0.00
23	A	201	193	0.01
24	A	193	185	0.04
25	A	47	45	0.01
26	B	3145	3013	34.86
27	B	3141	3010	43.46
28	B	3135	3004	2.09
29	B	3103	2974	4.97
30	B	3053	2926	74.61
31	B	3043	2916	42.70
32	B	1483	1422	3.83
33	B	1474	1413	9.44
34	B	1458	1398	0.89
35	B	1435	1375	3.74
36	B	1391	1333	5.22
37	B	1313	1258	8.09
38	B	1276	1222	0.34
39	B	1174	1125	0.07
40	B	1091	1045	7.49
41	B	1057	1013	3.68
42	B	918	880	8.84
43	B	807	773	5.33
44	B	748	717	35.28
45	B	566	543	6.22
46	B	357	342	1.20
47	B	232	222	0.05
48	B	48	46	0.12

Unscaled Zero Point Vibrational Energy (zpe) 36319.9 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 34805.4 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/aug-cc-pVDZ

A	B	C
0.29608	0.04984	0.04750

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.669	0.840
C2	-0.004	-0.669	0.840
C3	-0.004	1.593	-0.341
C4	0.004	-1.593	-0.341
C5	-1.231	2.506	-0.357
C6	1.231	-2.506	-0.357
H7	0.001	1.169	1.814
H8	-0.001	-1.169	1.814
H9	0.047	1.027	-1.280
H10	-0.047	-1.027	-1.280
H11	0.902	2.218	-0.307
H12	-0.902	-2.218	-0.307
H13	-1.194	3.202	-1.204
H14	-2.155	1.919	-0.437
H15	-1.293	3.100	0.564
H16	1.194	-3.202	-1.204
H17	2.155	-1.919	-0.437
H18	1.293	-3.100	0.564

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3390	1.4988	2.5517	2.5160	3.6082	1.0944	2.0802	2.1497	2.7152	2.1256	3.2364	3.4682	2.8026	2.7689	4.5369	3.5996	3.9934
C2	1.3390		2.5517	1.4988	3.6082	2.5160	2.0802	1.0944	2.7152	2.1497	3.2364	2.1256	4.5369	3.5996	3.9934	3.4682	2.8026	2.7689
C3	1.4988	2.5517		3.1851	1.5296	4.2805	2.1960	3.5024	1.0970	2.7830	1.1016	3.9152	2.1799	2.1777	2.1803	5.0172	4.1237	4.9522
C4	2.5517	1.4988	3.1851		4.2805	1.5296	3.5024	2.1960	2.7830	1.0970	3.9152	1.1016	5.0172	4.1237	4.9522	2.1799	2.1777	2.1803
C5	2.5160	3.6082	1.5296	4.2805		5.5837	2.8317	4.4413	2.1615	3.8385	2.1528	4.7357	1.0974	1.0973	1.0982	6.2595	5.5726	6.2166
C6	3.6082	2.5160	4.2805	1.5296	5.5837		4.4413	2.8317	3.8385	2.1615	4.7357	2.1528	6.2595	5.5726	6.2166	1.0974	1.0973	1.0982
H7	1.0944	2.0802	2.1960	3.5024	2.8317	4.4413		2.3373	3.0969	3.7937	2.5314	4.0967	3.8303	3.2061	2.6395	5.4438	4.3861	4.6316
H8	2.0802	1.0944	3.5024	2.1960	4.4413	2.8317	2.3373		3.7937	3.0969	4.0967	2.5314	5.4438	4.3861	4.6316	3.8303	3.2061	2.6395
H9	2.1497	2.7152	1.0970	2.7830	2.1615	3.8385	3.0969	3.7937		2.0562	1.7596	3.5184	2.5057	2.5212	3.0812	4.3828	3.7195	4.6890
H10	2.7152	2.1497	2.7830	1.0970	3.8385	2.1615	3.7937	3.0969	2.0562		3.5184	1.7596	4.3828	3.7195	4.6890	2.5057	2.5212	3.0812
H11	2.1256	3.2364	1.1016	3.9152	2.1528	4.7357	2.5314	4.0967	1.7596	3.5184		4.7891	2.4831	3.0743	2.5205	5.5023	4.3251	5.4035
H12	3.2364	2.1256	3.9152	1.1016	4.7357	2.1528	4.0967	2.5314	3.5184	1.7596	4.7891		5.5023	4.3251	5.4035	2.4831	3.0743	2.5205
H13	3.4682	4.5369	2.1799	5.0172	1.0974	6.2595	3.8303	5.4438	2.5057	4.3828	2.4831	5.5023		1.7775	1.7741	6.8355	6.1673	7.0025
H14	2.8026	3.5996	2.1777	4.1237	1.0973	5.5726	3.2061	4.3861	2.5212	3.7195	3.0743	4.3251	1.7775		1.7722	6.1673	5.7717	6.1714
H15	2.7689	3.9934	2.1803	4.9522	1.0982	6.2166	2.6395	4.6316	3.0812	4.6890	2.5205	5.4035	1.7741	1.7722		7.0025	6.1714	6.7180
H16	4.5369	3.4682	5.0172	2.1799	6.2595	1.0974	5.4438	3.8303	4.3828	2.5057	5.5023	2.4831	6.8355	6.1673	7.0025		1.7775	1.7741
H17	3.5996	2.8026	4.1237	2.1777	5.5726	1.0973	4.3861	3.2061	3.7195	2.5212	4.3251	3.0743	6.1673	5.7717	6.1714	1.7775		1.7722
H18	3.9934	2.7689	4.9522	2.1803	6.2166	1.0982	4.6316	2.6395	4.6890	3.0812	5.4035	2.5205	7.0025	6.1714	6.7180	1.7741	1.7722

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	128.012	C1	C2	H8	117.135
C1	C3	C5	112.360	C1	C3	H9	110.873
C1	C3	H11	108.695	C2	C1	C3	128.012
C2	C1	H7	117.135	C2	C4	C6	112.360
C2	C4	H10	110.873	C2	C4	H12	108.695
C3	C1	H7	114.845	C3	C5	H13	111.085
C3	C5	H14	110.921	C3	C5	H15	111.071
C4	C2	H8	114.845	C4	C6	H16	111.085
C4	C6	H17	110.921	C4	C6	H18	111.071
C5	C3	H9	109.660	C5	C3	H11	108.719
C6	C4	H10	109.660	C6	C4	H12	108.719
H9	C3	H11	106.325	H10	C4	H12	106.325
H13	C5	H14	108.169	H13	C5	H15	107.802
H14	C5	H15	107.647	H16	C6	H17	108.169
H16	C6	H18	107.802	H17	C6	H18	107.647

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.741
2	C	0.741
3	C	0.359
4	C	0.359
5	C	0.312
6	C	0.312
7	H	-0.640
8	H	-0.640
9	H	-0.286
10	H	-0.286
11	H	-0.100
12	H	-0.100
13	H	-0.154
14	H	-0.130
15	H	-0.102
16	H	-0.154
17	H	-0.130
18	H	-0.102

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	-0.332	0.332
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.923	0.596	0.000
y	0.596	-38.591	0.000
z	0.000	0.000	-39.375

Traceless
	x	y	z
x	-2.939	0.596	0.000
y	0.596	2.057	0.000
z	0.000	0.000	0.882

Polar
3z²-r²	1.764
x²-y²	-3.331
xy	0.596
xz	0.000
yz	0.000

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

	x	y	z
x	10.046	-1.270	0.000
y	-1.270	14.774	0.000
z	0.000	0.000	10.334

<r²> (average value of r²) Å²

<r²>	258.551
(<r²>)^1/2	16.080

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

using model chemistry: mPW1PW91/aug-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/aug-cc-pVDZ

States and conformations

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