CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-235.561425
Energy at 298.15K	-235.573777
HF Energy	-235.561425
Nuclear repulsion energy	230.542859

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 PBE1PBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3043	44.79
2	A	3145	3024	3.27
3	A	3140	3019	54.47
4	A	3110	2991	3.98
5	A	3053	2936	0.48
6	A	3043	2926	6.37
7	A	1763	1695	1.37
8	A	1479	1422	10.03
9	A	1467	1410	3.64
10	A	1458	1402	0.20
11	A	1390	1337	0.08
12	A	1335	1284	0.64
13	A	1296	1246	0.06
14	A	1263	1214	0.14
15	A	1091	1049	0.27
16	A	1066	1025	1.48
17	A	1041	1000	0.07
18	A	1009	970	0.95
19	A	861	828	1.83
20	A	780	750	0.78
21	A	518	498	0.36
22	A	308	296	0.00
23	A	206	198	0.00
24	A	197	190	0.06
25	A	60	58	0.01
26	B	3146	3025	61.09
27	B	3142	3021	3.32
28	B	3137	3016	1.92
29	B	3102	2983	5.90
30	B	3053	2935	67.04
31	B	3042	2925	44.12
32	B	1479	1422	4.00
33	B	1467	1410	8.82
34	B	1451	1395	0.56
35	B	1430	1375	2.41
36	B	1390	1337	2.88
37	B	1313	1263	12.19
38	B	1276	1226	0.38
39	B	1175	1129	0.07
40	B	1092	1050	6.54
41	B	1063	1022	3.64
42	B	920	884	8.54
43	B	811	779	5.23
44	B	758	729	29.12
45	B	568	546	6.60
46	B	358	344	0.89
47	B	242	233	0.05
48	B	52	50	0.11

Unscaled Zero Point Vibrational Energy (zpe) 36353.7 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 34954.0 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 PBE1PBE/cc-pVDZ

A	B	C
0.29215	0.05012	0.04775

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.670	0.845
C2	-0.005	-0.670	0.845
C3	-0.005	1.592	-0.336
C4	0.005	-1.592	-0.336
C5	-1.242	2.487	-0.366
C6	1.242	-2.487	-0.366
H7	0.001	1.171	1.821
H8	-0.001	-1.171	1.821
H9	0.069	1.025	-1.276
H10	-0.069	-1.025	-1.276
H11	0.896	2.231	-0.292
H12	-0.896	-2.231	-0.292
H13	-1.206	3.191	-1.211
H14	-2.162	1.888	-0.460
H15	-1.328	3.080	0.559
H16	1.206	-3.191	-1.211
H17	2.162	-1.888	-0.460
H18	1.328	-3.080	0.559

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	1.4982	2.5510	2.5153	3.6004	1.0977	2.0837	2.1518	2.7158	2.1273	3.2434	3.4722	2.8074	2.7693	4.5364	3.5909	3.9864
C2	1.3391		2.5510	1.4982	3.6004	2.5153	2.0837	1.0977	2.7158	2.1518	3.2434	2.1273	4.5364	3.5909	3.9864	3.4722	2.8074	2.7693
C3	1.4982	2.5510		3.1837	1.5277	4.2656	2.1976	3.5053	1.1010	2.7811	1.1055	3.9258	2.1837	2.1804	2.1830	5.0114	4.1010	4.9399
C4	2.5510	1.4982	3.1837		4.2656	1.5277	3.5053	2.1976	2.7811	1.1010	3.9258	1.1055	5.0114	4.1010	4.9399	2.1837	2.1804	2.1830
C5	2.5153	3.6004	1.5277	4.2656		5.5604	2.8394	4.4397	2.1648	3.8129	2.1547	4.7318	1.1010	1.1012	1.1021	6.2415	5.5442	6.2013
C6	3.6004	2.5153	4.2656	1.5277	5.5604		4.4397	2.8394	3.8129	2.1648	4.7318	2.1547	6.2415	5.5442	6.2013	1.1010	1.1012	1.1021
H7	1.0977	2.0837	2.1976	3.5053	2.8394	4.4397		2.3425	3.1019	3.7976	2.5281	4.1046	3.8387	3.2239	2.6462	5.4483	4.3854	4.6290
H8	2.0837	1.0977	3.5053	2.1976	4.4397	2.8394	2.3425		3.7976	3.1019	4.1046	2.5281	5.4483	4.3854	4.6290	3.8387	3.2239	2.6462
H9	2.1518	2.7158	1.1010	2.7811	2.1648	3.8129	3.1019	3.7976		2.0537	1.7632	3.5354	2.5149	2.5270	3.0894	4.3673	3.6783	4.6693
H10	2.7158	2.1518	2.7811	1.1010	3.8129	2.1648	3.7976	3.1019	2.0537		3.5354	1.7632	4.3673	3.6783	4.6693	2.5149	2.5270	3.0894
H11	2.1273	3.2434	1.1055	3.9258	2.1547	4.7318	2.5281	4.1046	1.7632	3.5354		4.8088	2.4868	3.0811	2.5279	5.5089	4.3126	5.3964
H12	3.2434	2.1273	3.9258	1.1055	4.7318	2.1547	4.1046	2.5281	3.5354	1.7632	4.8088		5.5089	4.3126	5.3964	2.4868	3.0811	2.5279
H13	3.4722	4.5364	2.1837	5.0114	1.1010	6.2415	3.8387	5.4483	2.5149	4.3673	2.4868	5.5089		1.7825	1.7782	6.8235	6.1406	6.9920
H14	2.8074	3.5909	2.1804	4.1010	1.1012	5.5442	3.2239	4.3854	2.5270	3.6783	3.0811	4.3126	1.7825		1.7759	6.1406	5.7400	6.1560
H15	2.7693	3.9864	2.1830	4.9399	1.1021	6.2013	2.6462	4.6290	3.0894	4.6693	2.5279	5.3964	1.7782	1.7759		6.9920	6.1560	6.7082
H16	4.5364	3.4722	5.0114	2.1837	6.2415	1.1010	5.4483	3.8387	4.3673	2.5149	5.5089	2.4868	6.8235	6.1406	6.9920		1.7825	1.7782
H17	3.5909	2.8074	4.1010	2.1804	5.5442	1.1012	4.3854	3.2239	3.6783	2.5270	4.3126	3.0811	6.1406	5.7400	6.1560	1.7825		1.7759
H18	3.9864	2.7693	4.9399	2.1830	6.2013	1.1021	4.6290	2.6462	4.6693	3.0894	5.3964	2.5279	6.9920	6.1560	6.7082	1.7782	1.7759

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	127.989	C1	C2	H8	117.195
C1	C3	C5	112.452	C1	C3	H9	110.838
C1	C3	H11	108.642	C2	C1	C3	127.989
C2	C1	H7	117.195	C2	C4	C6	112.452
C2	C4	H10	110.838	C2	C4	H12	108.642
C3	C1	H7	114.805	C3	C5	H13	111.312
C3	C5	H14	111.033	C3	C5	H15	111.188
C4	C2	H8	114.805	C4	C6	H16	111.312
C4	C6	H17	111.033	C4	C6	H18	111.188
C5	C3	H9	109.819	C5	C3	H11	108.767
C6	C4	H10	109.819	C6	C4	H12	108.767
H9	C3	H11	106.092	H10	C4	H12	106.092
H13	C5	H14	108.083	H13	C5	H15	107.639
H14	C5	H15	107.413	H16	C6	H17	108.083
H16	C6	H18	107.639	H17	C6	H18	107.413

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.070
2	C	-0.070
3	C	-0.057
4	C	-0.057
5	C	-0.091
6	C	-0.091
7	H	0.007
8	H	0.007
9	H	0.032
10	H	0.032
11	H	0.048
12	H	0.048
13	H	0.039
14	H	0.049
15	H	0.043
16	H	0.039
17	H	0.049
18	H	0.043

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	-0.264	0.264
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.377	0.480	0.000
y	0.480	-38.209	0.000
z	0.000	0.000	-39.019

Traceless
	x	y	z
x	-2.763	0.480	0.000
y	0.480	1.989	0.000
z	0.000	0.000	0.774

Polar
3z²-r²	1.548
x²-y²	-3.168
xy	0.480
xz	0.000
yz	0.000

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

	x	y	z
x	8.204	-1.054	0.000
y	-1.054	13.463	0.000
z	0.000	0.000	9.218

<r²> (average value of r²) Å²

<r²>	257.479
(<r²>)^1/2	16.046

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

using model chemistry: PBE1PBE/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: PBE1PBE/cc-pVDZ

States and conformations

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