CCCBDB calculation results Page

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

Energy calculated at B2PLYP/3-21G*

	hartrees
Energy at 0K	-234.173584
Energy at 298.15K	-234.185999
HF Energy	-233.990362
Nuclear repulsion energy	230.365583

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 B2PLYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3172	57.90
2	A	3152	3152	4.58
3	A	3144	3144	45.02
4	A	3128	3128	2.90
5	A	3074	3074	1.06
6	A	3070	3070	3.39
7	A	1719	1719	0.12
8	A	1592	1592	10.44
9	A	1586	1586	4.03
10	A	1576	1576	0.94
11	A	1476	1476	0.07
12	A	1395	1395	0.02
13	A	1355	1355	0.16
14	A	1330	1330	0.25
15	A	1132	1132	1.08
16	A	1120	1120	2.91
17	A	1036	1036	0.78
18	A	994	994	0.34
19	A	851	851	2.31
20	A	803	803	0.44
21	A	532	532	0.59
22	A	320	320	0.00
23	A	213	213	0.01
24	A	197	197	0.06
25	A	48	48	0.00
26	B	3153	3153	66.47
27	B	3145	3145	5.71
28	B	3138	3138	3.73
29	B	3116	3116	3.87
30	B	3074	3074	52.71
31	B	3068	3068	37.12
32	B	1590	1590	2.68
33	B	1586	1586	9.05
34	B	1561	1561	2.95
35	B	1490	1490	8.13
36	B	1467	1467	2.43
37	B	1381	1381	4.25
38	B	1346	1346	0.69
39	B	1214	1214	0.41
40	B	1137	1137	8.00
41	B	1017	1017	3.22
42	B	927	927	6.30
43	B	842	842	8.37
44	B	772	772	36.09
45	B	577	577	6.49
46	B	376	376	1.42
47	B	242	242	0.04
48	B	41	41	0.09

Unscaled Zero Point Vibrational Energy (zpe) 37137.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 37137.4 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 B2PLYP/3-21G*

A	B	C
0.27610	0.05096	0.04863

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

Geometric Data calculated at B2PLYP/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.010	0.670	0.868
C2	-0.010	-0.670	0.868
C3	-0.010	1.590	-0.334
C4	0.010	-1.590	-0.334
C5	-1.326	2.410	-0.386
C6	1.326	-2.410	-0.386
H7	0.008	1.184	1.827
H8	-0.008	-1.184	1.827
H9	0.102	1.022	-1.261
H10	-0.102	-1.022	-1.261
H11	0.838	2.283	-0.271
H12	-0.838	-2.283	-0.271
H13	-1.321	3.102	-1.232
H14	-2.182	1.737	-0.486
H15	-1.451	2.989	0.534
H16	1.321	-3.102	-1.232
H17	2.182	-1.737	-0.486
H18	1.451	-2.989	0.534

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3391	1.5140	2.5593	2.5268	3.5760	1.0886	2.0874	2.1594	2.7208	2.1421	3.2764	3.4787	2.7887	2.7616	4.5121	3.5137	3.9466
C2	1.3391		2.5593	1.5140	3.5760	2.5268	2.0874	1.0886	2.7208	2.1594	3.2764	2.1421	4.5121	3.5137	3.9466	3.4787	2.7887	2.7616
C3	1.5140	2.5593		3.1802	1.5520	4.2174	2.1988	3.5168	1.0928	2.7729	1.0969	3.9614	2.1942	2.1828	2.1886	4.9596	3.9873	4.8843
C4	2.5593	1.5140	3.1802		4.2174	1.5520	3.5168	2.1988	2.7729	1.0928	3.9614	1.0969	4.9596	3.9873	4.8843	2.1942	2.1828	2.1886
C5	2.5268	3.5760	1.5520	4.2174		5.5015	2.8598	4.4218	2.1756	3.7470	2.1714	4.7197	1.0940	1.0930	1.0942	6.1734	5.4331	6.1409
C6	3.5760	2.5268	4.2174	1.5520	5.5015		4.4218	2.8598	3.7470	2.1756	4.7197	2.1714	6.1734	5.4331	6.1409	1.0940	1.0930	1.0942
H7	1.0886	2.0874	2.1988	3.5168	2.8598	4.4218		2.3690	3.0933	3.7964	2.5098	4.1405	3.8479	3.2332	2.6568	5.4278	4.3143	4.6013
H8	2.0874	1.0886	3.5168	2.1988	4.4218	2.8598	2.3690		3.7964	3.0933	4.1405	2.5098	5.4278	4.3143	4.6013	3.8479	3.2332	2.6568
H9	2.1594	2.7208	1.0928	2.7729	2.1756	3.7470	3.0933	3.7964		2.0536	1.7640	3.5757	2.5211	2.5160	3.0831	4.3006	3.5409	4.5965
H10	2.7208	2.1594	2.7729	1.0928	3.7470	2.1756	3.7964	3.0933	2.0536		3.5757	1.7640	4.3006	3.5409	4.5965	2.5211	2.5160	3.0831
H11	2.1421	3.2764	1.0969	3.9614	2.1714	4.7197	2.5098	4.1405	1.7640	3.5757		4.8644	2.5016	3.0768	2.5279	5.4919	4.2445	5.3685
H12	3.2764	2.1421	3.9614	1.0969	4.7197	2.1714	4.1405	2.5098	3.5757	1.7640	4.8644		5.4919	4.2445	5.3685	2.5016	3.0768	2.5279
H13	3.4787	4.5121	2.1942	4.9596	1.0940	6.1734	3.8479	5.4278	2.5211	4.3006	2.5016	5.4919		1.7781	1.7750	6.7440	6.0210	6.9220
H14	2.7887	3.5137	2.1828	3.9873	1.0930	5.4331	3.2332	4.3143	2.5160	3.5409	3.0768	4.2445	1.7781		1.7724	6.0210	5.5785	6.0483
H15	2.7616	3.9466	2.1886	4.8843	1.0942	6.1409	2.6568	4.6013	3.0831	4.5965	2.5279	5.3685	1.7750	1.7724		6.9220	6.0483	6.6456
H16	4.5121	3.4787	4.9596	2.1942	6.1734	1.0940	5.4278	3.8479	4.3006	2.5211	5.4919	2.5016	6.7440	6.0210	6.9220		1.7781	1.7750
H17	3.5137	2.7887	3.9873	2.1828	5.4331	1.0930	4.3143	3.2332	3.5409	2.5160	4.2445	3.0768	6.0210	5.5785	6.0483	1.7781		1.7724
H18	3.9466	2.7616	4.8843	2.1886	6.1409	1.0942	4.6013	2.6568	4.5965	3.0831	5.3685	2.5279	6.9220	6.0483	6.6456	1.7750	1.7724

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	127.430	C1	C2	H8	118.226
C1	C3	C5	110.998	C1	C3	H9	110.828
C1	C3	H11	109.212	C2	C1	C3	127.430
C2	C1	H7	118.226	C2	C4	C6	110.998
C2	C4	H10	110.828	C2	C4	H12	109.212
C3	C1	H7	114.315	C3	C5	H13	110.862
C3	C5	H14	110.020	C3	C5	H15	110.404
C4	C2	H8	114.315	C4	C6	H16	110.862
C4	C6	H17	110.020	C4	C6	H18	110.404
C5	C3	H9	109.469	C5	C3	H11	108.906
C6	C4	H10	109.469	C6	C4	H12	108.906
H9	C3	H11	107.335	H10	C4	H12	107.335
H13	C5	H14	108.793	H13	C5	H15	108.428
H14	C5	H15	108.266	H16	C6	H17	108.793
H16	C6	H18	108.428	H17	C6	H18	108.266

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.150
2	C	-0.150
3	C	-0.450
4	C	-0.450
5	C	-0.536
6	C	-0.536
7	H	0.178
8	H	0.178
9	H	0.197
10	H	0.197
11	H	0.199
12	H	0.199
13	H	0.184
14	H	0.193
15	H	0.185
16	H	0.184
17	H	0.193
18	H	0.185

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	-0.168	0.168
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.883	0.285	0.000
y	0.285	-38.674	0.000
z	0.000	0.000	-39.299

Traceless
	x	y	z
x	-2.897	0.285	0.000
y	0.285	1.917	0.000
z	0.000	0.000	0.980

Polar
3z²-r²	1.960
x²-y²	-3.209
xy	0.285
xz	0.000
yz	0.000

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

	x	y	z
x	6.906	-0.809	0.000
y	-0.809	11.816	0.000
z	0.000	0.000	8.110

<r²> (average value of r²) Å²

<r²>	254.845
(<r²>)^1/2	15.964

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

using model chemistry: B2PLYP/3-21G*

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: B2PLYP/3-21G*

States and conformations

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