CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.591644
Energy at 298.15K	-235.603917
HF Energy	-235.591644
Nuclear repulsion energy	230.587177

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 HSEh1PBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3042	45.93
2	A	3137	3018	2.67
3	A	3132	3014	67.39
4	A	3106	2988	2.10
5	A	3048	2933	0.15
6	A	3038	2923	7.88
7	A	1746	1680	2.69
8	A	1477	1422	11.23
9	A	1467	1412	3.05
10	A	1458	1402	0.27
11	A	1385	1333	0.22
12	A	1328	1278	0.30
13	A	1294	1245	0.04
14	A	1261	1213	0.13
15	A	1087	1046	0.19
16	A	1065	1024	1.10
17	A	1035	996	0.30
18	A	998	960	0.88
19	A	857	825	1.24
20	A	772	742	0.79
21	A	513	493	0.26
22	A	300	289	0.00
23	A	202	194	0.00
24	A	193	186	0.04
25	A	46	44	0.01
26	B	3139	3020	37.04
27	B	3136	3018	38.56
28	B	3130	3011	3.26
29	B	3097	2980	5.20
30	B	3048	2932	73.24
31	B	3037	2922	41.65
32	B	1477	1421	4.15
33	B	1467	1412	9.34
34	B	1451	1397	0.78
35	B	1429	1375	3.65
36	B	1385	1332	5.64
37	B	1308	1258	7.75
38	B	1271	1223	0.36
39	B	1171	1127	0.07
40	B	1088	1047	7.29
41	B	1056	1016	3.91
42	B	917	882	8.88
43	B	804	774	5.29
44	B	747	718	35.10
45	B	566	545	6.25
46	B	357	344	1.17
47	B	233	224	0.05
48	B	47	45	0.12

Unscaled Zero Point Vibrational Energy (zpe) 36232.1 cm^-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 34862.5 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 HSEh1PBE/aug-cc-pVDZ

A	B	C
0.29636	0.04990	0.04755

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.670	0.839
C2	-0.005	-0.670	0.839
C3	-0.005	1.591	-0.343
C4	0.005	-1.591	-0.343
C5	-1.230	2.505	-0.355
C6	1.230	-2.505	-0.355
H7	0.002	1.171	1.813
H8	-0.002	-1.171	1.813
H9	0.042	1.022	-1.281
H10	-0.042	-1.022	-1.281
H11	0.903	2.216	-0.313
H12	-0.903	-2.216	-0.313
H13	-1.196	3.202	-1.203
H14	-2.156	1.918	-0.431
H15	-1.288	3.100	0.567
H16	1.196	-3.202	-1.203
H17	2.156	-1.918	-0.431
H18	1.288	-3.100	0.567

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3396	1.4983	2.5507	2.5138	3.6064	1.0956	2.0827	2.1499	2.7132	2.1268	3.2368	3.4679	2.7999	2.7660	4.5368	3.5969	3.9915
C2	1.3396		2.5507	1.4983	3.6064	2.5138	2.0827	1.0956	2.7132	2.1499	3.2368	2.1268	4.5368	3.5969	3.9915	3.4679	2.7999	2.7660
C3	1.4983	2.5507		3.1812	1.5290	4.2776	2.1967	3.5036	1.0983	2.7764	1.1028	3.9109	2.1810	2.1776	2.1801	5.0152	4.1217	4.9499
C4	2.5507	1.4983	3.1812		4.2776	1.5290	3.5036	2.1967	2.7764	1.0983	3.9109	1.1028	5.0152	4.1217	4.9499	2.1810	2.1776	2.1801
C5	2.5138	3.6064	1.5290	4.2776		5.5813	2.8286	4.4410	2.1624	3.8352	2.1534	4.7320	1.0985	1.0984	1.0994	6.2591	5.5709	6.2134
C6	3.6064	2.5138	4.2776	1.5290	5.5813		4.4410	2.8286	3.8352	2.1624	4.7320	2.1534	6.2591	5.5709	6.2134	1.0985	1.0984	1.0994
H7	1.0956	2.0827	2.1967	3.5036	2.8286	4.4410		2.3418	3.0987	3.7933	2.5345	4.0999	3.8291	3.2019	2.6340	5.4452	4.3838	4.6311
H8	2.0827	1.0956	3.5036	2.1967	4.4410	2.8286	2.3418		3.7933	3.0987	4.0999	2.5345	5.4452	4.3838	4.6311	3.8291	3.2019	2.6340
H9	2.1499	2.7132	1.0983	2.7764	2.1624	3.8352	3.0987	3.7933		2.0460	1.7619	3.5093	2.5084	2.5216	3.0830	4.3797	3.7197	4.6863
H10	2.7132	2.1499	2.7764	1.0983	3.8352	2.1624	3.7933	3.0987	2.0460		3.5093	1.7619	4.3797	3.7197	4.6863	2.5084	2.5216	3.0830
H11	2.1268	3.2368	1.1028	3.9109	2.1534	4.7320	2.5345	4.0999	1.7619	3.5093		4.7854	2.4846	3.0758	2.5213	5.4983	4.3211	5.4018
H12	3.2368	2.1268	3.9109	1.1028	4.7320	2.1534	4.0999	2.5345	3.5093	1.7619	4.7854		5.4983	4.3211	5.4018	2.4846	3.0758	2.5213
H13	3.4679	4.5368	2.1810	5.0152	1.0985	6.2591	3.8291	5.4452	2.5084	4.3797	2.4846	5.4983		1.7795	1.7760	6.8364	6.1685	7.0016
H14	2.7999	3.5969	2.1776	4.1217	1.0984	5.5709	3.2019	4.3838	2.5216	3.7197	3.0758	4.3211	1.7795		1.7738	6.1685	5.7715	6.1675
H15	2.7660	3.9915	2.1801	4.9499	1.0994	6.2134	2.6340	4.6311	3.0830	4.6863	2.5213	5.4018	1.7760	1.7738		7.0016	6.1675	6.7138
H16	4.5368	3.4679	5.0152	2.1810	6.2591	1.0985	5.4452	3.8291	4.3797	2.5084	5.4983	2.4846	6.8364	6.1685	7.0016		1.7795	1.7760
H17	3.5969	2.7999	4.1217	2.1776	5.5709	1.0984	4.3838	3.2019	3.7197	2.5216	4.3211	3.0758	6.1685	5.7715	6.1675	1.7795		1.7738
H18	3.9915	2.7660	4.9499	2.1801	6.2134	1.0994	4.6311	2.6340	4.6863	3.0830	5.4018	2.5213	7.0016	6.1675	6.7138	1.7760	1.7738

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	127.915	C1	C2	H8	117.216
C1	C3	C5	112.272	C1	C3	H9	110.840
C1	C3	H11	108.754	C2	C1	C3	127.915
C2	C1	H7	117.216	C2	C4	C6	112.272
C2	C4	H10	110.840	C2	C4	H12	108.754
C3	C1	H7	114.860	C3	C5	H13	111.151
C3	C5	H14	110.891	C3	C5	H15	111.032
C4	C2	H8	114.860	C4	C6	H16	111.151
C4	C6	H17	110.891	C4	C6	H18	111.032
C5	C3	H9	109.692	C5	C3	H11	108.736
C6	C4	H10	109.692	C6	C4	H12	108.736
H9	C3	H11	106.344	H10	C4	H12	106.344
H13	C5	H14	108.185	H13	C5	H15	107.811
H14	C5	H15	107.624	H16	C6	H17	108.185
H16	C6	H18	107.811	H17	C6	H18	107.624

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.753
2	C	0.753
3	C	0.425
4	C	0.425
5	C	0.379
6	C	0.379
7	H	-0.666
8	H	-0.666
9	H	-0.310
10	H	-0.310
11	H	-0.130
12	H	-0.130
13	H	-0.177
14	H	-0.152
15	H	-0.122
16	H	-0.177
17	H	-0.152
18	H	-0.122

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	-0.331	0.331
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.076	0.604	0.000
y	0.604	-38.743	0.000
z	0.000	0.000	-39.539

Traceless
	x	y	z
x	-2.935	0.604	0.000
y	0.604	2.065	0.000
z	0.000	0.000	0.871

Polar
3z²-r²	1.741
x²-y²	-3.333
xy	0.604
xz	0.000
yz	0.000

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

	x	y	z
x	10.124	-1.279	0.000
y	-1.279	14.896	0.000
z	0.000	0.000	10.425

<r²> (average value of r²) Å²

<r²>	258.441
(<r²>)^1/2	16.076

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/aug-cc-pVDZ

States and conformations

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