CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-234.262367
Energy at 298.15K	-234.275103
HF Energy	-234.262367
Nuclear repulsion energy	231.420533

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 HF/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3279	2985	55.69
2	A	3238	2948	58.90
3	A	3215	2927	20.25
4	A	3204	2917	35.78
5	A	3154	2872	0.84
6	A	3146	2864	2.79
7	A	1863	1696	2.61
8	A	1627	1482	7.13
9	A	1612	1468	3.13
10	A	1608	1464	0.25
11	A	1532	1395	0.15
12	A	1471	1340	0.80
13	A	1409	1282	0.00
14	A	1379	1256	0.09
15	A	1189	1082	0.36
16	A	1159	1055	0.24
17	A	1128	1027	0.36
18	A	1069	973	0.77
19	A	893	813	0.49
20	A	836	761	0.68
21	A	555	505	0.16
22	A	324	295	0.00
23	A	223	203	0.01
24	A	215	196	0.03
25	A	54	49	0.01
26	B	3251	2960	23.38
27	B	3220	2931	65.40
28	B	3214	2926	43.20
29	B	3197	2910	5.20
30	B	3153	2871	79.06
31	B	3145	2863	63.85
32	B	1622	1477	2.78
33	B	1613	1468	6.91
34	B	1603	1460	1.88
35	B	1564	1424	1.61
36	B	1532	1394	3.28
37	B	1450	1320	18.18
38	B	1394	1269	0.06
39	B	1276	1161	0.02
40	B	1189	1082	10.94
41	B	1094	996	2.68
42	B	968	881	6.66
43	B	873	794	8.49
44	B	822	749	33.13
45	B	604	550	4.93
46	B	387	353	1.13
47	B	253	231	0.05
48	B	52	47	0.11

Unscaled Zero Point Vibrational Energy (zpe) 38427.8 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 34984.6 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 HF/aug-cc-pVTZ

A	B	C
0.29702	0.04994	0.04767

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.660	0.837
C2	-0.002	-0.660	0.837
C3	-0.002	1.600	-0.337
C4	0.002	-1.600	-0.337
C5	-1.241	2.497	-0.360
C6	1.241	-2.497	-0.360
H7	-0.001	1.148	1.798
H8	0.001	-1.148	1.798
H9	0.071	1.059	-1.270
H10	-0.071	-1.059	-1.270
H11	0.883	2.228	-0.275
H12	-0.883	-2.228	-0.275
H13	-1.194	3.199	-1.184
H14	-2.144	1.907	-0.469
H15	-1.327	3.067	0.558
H16	1.194	-3.199	-1.184
H17	2.144	-1.907	-0.469
H18	1.327	-3.067	0.558

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3198	1.5036	2.5463	2.5200	3.5961	1.0783	2.0479	2.1455	2.7201	2.1151	3.2190	3.4587	2.8044	2.7636	4.5166	3.5895	3.9654
C2	1.3198		2.5463	1.5036	3.5961	2.5200	2.0479	1.0783	2.7201	2.1455	3.2190	2.1151	4.5166	3.5895	3.9654	3.4587	2.8044	2.7636
C3	1.5036	2.5463		3.1997	1.5300	4.2809	2.1821	3.4800	1.0812	2.8187	1.0868	3.9289	2.1676	2.1683	2.1705	5.0179	4.1134	4.9342
C4	2.5463	1.5036	3.1997		4.2809	1.5300	3.4800	2.1821	2.8187	1.0812	3.9289	1.0868	5.0179	4.1134	4.9342	2.1676	2.1683	2.1705
C5	2.5200	3.5961	1.5300	4.2809		5.5761	2.8310	4.4142	2.1486	3.8522	2.1423	4.7394	1.0840	1.0838	1.0845	6.2492	5.5555	6.1962
C6	3.5961	2.5200	4.2809	1.5300	5.5761		4.4142	2.8310	3.8522	2.1486	4.7394	2.1423	6.2492	5.5555	6.1962	1.0840	1.0838	1.0845
H7	1.0783	2.0479	2.1821	3.4800	2.8310	4.4142		2.2967	3.0704	3.7804	2.4994	4.0597	3.8112	3.2109	2.6416	5.4059	4.3676	4.5901
H8	2.0479	1.0783	3.4800	2.1821	4.4142	2.8310	2.2967		3.7804	3.0704	4.0597	2.4994	5.4059	4.3676	4.5901	3.8112	3.2109	2.6416
H9	2.1455	2.7201	1.0812	2.8187	2.1486	3.8522	3.0704	3.7804		2.1227	1.7367	3.5645	2.4878	2.5034	3.0546	4.4047	3.7063	4.6846
H10	2.7201	2.1455	2.8187	1.0812	3.8522	2.1486	3.7804	3.0704	2.1227		3.5645	1.7367	4.4047	3.7063	4.6846	2.4878	2.5034	3.0546
H11	2.1151	3.2190	1.0868	3.9289	2.1423	4.7394	2.4994	4.0597	1.7367	3.5645		4.7939	2.4662	3.0499	2.5066	5.5120	4.3280	5.3791
H12	3.2190	2.1151	3.9289	1.0868	4.7394	2.1423	4.0597	2.4994	3.5645	1.7367	4.7939		5.5120	4.3280	5.3791	2.4662	3.0499	2.5066
H13	3.4587	4.5166	2.1676	5.0179	1.0840	6.2492	3.8112	5.4059	2.4878	4.4047	2.4662	5.5120		1.7557	1.7526	6.8298	6.1425	6.9757
H14	2.8044	3.5895	2.1683	4.1134	1.0838	5.5555	3.2109	4.3676	2.5034	3.7063	3.0499	4.3280	1.7557		1.7514	6.1425	5.7389	6.1521
H15	2.7636	3.9654	2.1705	4.9342	1.0845	6.1962	2.6416	4.5901	3.0546	4.6846	2.5066	5.3791	1.7526	1.7514		6.9757	6.1521	6.6837
H16	4.5166	3.4587	5.0179	2.1676	6.2492	1.0840	5.4059	3.8112	4.4047	2.4878	5.5120	2.4662	6.8298	6.1425	6.9757		1.7557	1.7526
H17	3.5895	2.8044	4.1134	2.1683	5.5555	1.0838	4.3676	3.2109	3.7063	2.5034	4.3280	3.0499	6.1425	5.7389	6.1521	1.7557		1.7514
H18	3.9654	2.7636	4.9342	2.1705	6.1962	1.0845	4.5901	2.6416	4.6846	3.0546	5.3791	2.5066	6.9757	6.1521	6.6837	1.7526	1.7514

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	128.692	C1	C2	H8	116.934
C1	C3	C5	112.339	C1	C3	H9	111.156
C1	C3	H11	108.407	C2	C1	C3	128.692
C2	C1	H7	116.934	C2	C4	C6	112.339
C2	C4	H10	111.156	C2	C4	H12	108.407
C3	C1	H7	114.373	C3	C5	H13	110.888
C3	C5	H14	110.954	C3	C5	H15	111.089
C4	C2	H8	114.373	C4	C6	H16	110.888
C4	C6	H17	110.954	C4	C6	H18	111.089
C5	C3	H9	109.541	C5	C3	H11	108.727
C6	C4	H10	109.541	C6	C4	H12	108.727
H9	C3	H11	106.462	H10	C4	H12	106.462
H13	C5	H14	108.179	H13	C5	H15	107.841
H14	C5	H15	107.752	H16	C6	H17	108.179
H16	C6	H18	107.841	H17	C6	H18	107.752

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.446
2	C	-0.446
3	C	-0.299
4	C	-0.299
5	C	-0.934
6	C	-0.934
7	H	0.354
8	H	0.354
9	H	0.247
10	H	0.247
11	H	0.246
12	H	0.246
13	H	0.261
14	H	0.301
15	H	0.270
16	H	0.261
17	H	0.301
18	H	0.270

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	-0.325	0.325
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.308	0.634	0.000
y	0.634	-38.859	0.000
z	0.000	0.000	-39.580

Traceless
	x	y	z
x	-3.089	0.634	0.000
y	0.634	2.085	0.000
z	0.000	0.000	1.004

Polar
3z²-r²	2.008
x²-y²	-3.449
xy	0.634
xz	0.000
yz	0.000

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

	x	y	z
x	9.487	-1.099	0.000
y	-1.099	13.831	0.000
z	0.000	0.000	9.625

<r²> (average value of r²) Å²

<r²>	257.898
(<r²>)^1/2	16.059

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

using model chemistry: HF/aug-cc-pVTZ

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: HF/aug-cc-pVTZ

States and conformations

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