CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G

	hartrees
Energy at 0K	-235.513811
Energy at 298.15K	-235.526256
HF Energy	-235.513811
Nuclear repulsion energy	230.404657

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3040	65.49
2	A	3157	3020	1.64
3	A	3149	3013	71.78
4	A	3115	2980	5.31
5	A	3062	2929	0.23
6	A	3044	2912	7.50
7	A	1766	1689	0.77
8	A	1553	1486	15.77
9	A	1543	1476	4.56
10	A	1538	1471	0.30
11	A	1457	1393	0.05
12	A	1384	1324	0.07
13	A	1340	1282	0.23
14	A	1310	1253	0.15
15	A	1124	1075	1.21
16	A	1108	1060	2.80
17	A	1057	1011	0.03
18	A	1038	993	1.49
19	A	872	835	2.78
20	A	809	774	0.91
21	A	525	503	0.53
22	A	310	296	0.00
23	A	208	199	0.00
24	A	201	193	0.07
25	A	59	56	0.01
26	B	3157	3020	83.38
27	B	3152	3015	2.15
28	B	3146	3009	2.55
29	B	3106	2971	7.50
30	B	3062	2929	75.28
31	B	3043	2911	51.77
32	B	1551	1483	4.24
33	B	1543	1476	12.51
34	B	1528	1461	3.34
35	B	1478	1414	8.44
36	B	1452	1389	5.02
37	B	1369	1310	4.48
38	B	1316	1259	1.37
39	B	1214	1161	0.58
40	B	1129	1080	7.13
41	B	1072	1026	3.63
42	B	943	902	9.10
43	B	843	806	7.78
44	B	778	745	38.45
45	B	584	558	7.46
46	B	371	355	1.21
47	B	238	227	0.03
48	B	49	47	0.12

Unscaled Zero Point Vibrational Energy (zpe) 37014.4 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 35407.9 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/6-31G

A	B	C
0.29291	0.04991	0.04757

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

Geometric Data calculated at HSEh1PBE/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.671	0.845
C2	-0.005	-0.671	0.845
C3	-0.005	1.592	-0.340
C4	0.005	-1.592	-0.340
C5	-1.247	2.495	-0.361
C6	1.247	-2.495	-0.361
H7	0.003	1.178	1.812
H8	-0.003	-1.178	1.812
H9	0.052	1.026	-1.277
H10	-0.052	-1.026	-1.277
H11	0.893	2.227	-0.310
H12	-0.893	-2.227	-0.310
H13	-1.214	3.195	-1.203
H14	-2.160	1.897	-0.448
H15	-1.321	3.083	0.562
H16	1.214	-3.195	-1.203
H17	2.160	-1.897	-0.448
H18	1.321	-3.083	0.562

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3411	1.5017	2.5545	2.5205	3.6080	1.0914	2.0859	2.1524	2.7178	2.1319	3.2463	3.4720	2.8046	2.7673	4.5383	3.5926	3.9871
C2	1.3411		2.5545	1.5017	3.6080	2.5205	2.0859	1.0914	2.7178	2.1524	3.2463	2.1319	4.5383	3.5926	3.9871	3.4720	2.8046	2.7673
C3	1.5017	2.5545		3.1843	1.5354	4.2748	2.1913	3.5078	1.0959	2.7812	1.1005	3.9213	2.1848	2.1790	2.1830	5.0144	4.1079	4.9423
C4	2.5545	1.5017	3.1843		4.2748	1.5354	3.5078	2.1913	2.7812	1.0959	3.9213	1.1005	5.0144	4.1079	4.9423	2.1848	2.1790	2.1830
C5	2.5205	3.6080	1.5354	4.2748		5.5787	2.8314	4.4451	2.1642	3.8297	2.1573	4.7358	1.0954	1.0951	1.0963	6.2561	5.5594	6.2093
C6	3.6080	2.5205	4.2748	1.5354	5.5787		4.4451	2.8314	3.8297	2.1642	4.7358	2.1573	6.2561	5.5594	6.2093	1.0954	1.0951	1.0963
H7	1.0914	2.0859	2.1913	3.5078	2.8314	4.4451		2.3561	3.0927	3.7948	2.5283	4.1108	3.8258	3.2094	2.6348	5.4475	4.3832	4.6317
H8	2.0859	1.0914	3.5078	2.1913	4.4451	2.8314	2.3561		3.7948	3.0927	4.1108	2.5283	5.4475	4.3832	4.6317	3.8258	3.2094	2.6348
H9	2.1524	2.7178	1.0959	2.7812	2.1642	3.8297	3.0927	3.7948		2.0550	1.7566	3.5232	2.5119	2.5178	3.0812	4.3785	3.6984	4.6769
H10	2.7178	2.1524	2.7812	1.0959	3.8297	2.1642	3.7948	3.0927	2.0550		3.5232	1.7566	4.3785	3.6984	4.6769	2.5119	2.5178	3.0812
H11	2.1319	3.2463	1.1005	3.9213	2.1573	4.7358	2.5283	4.1108	1.7566	3.5232		4.7991	2.4846	3.0741	2.5280	5.5044	4.3167	5.3980
H12	3.2463	2.1319	3.9213	1.1005	4.7358	2.1573	4.1108	2.5283	3.5232	1.7566	4.7991		5.5044	4.3167	5.3980	2.4846	3.0741	2.5280
H13	3.4720	4.5383	2.1848	5.0144	1.0954	6.2561	3.8258	5.4475	2.5119	4.3785	2.4846	5.5044		1.7749	1.7716	6.8350	6.1547	6.9960
H14	2.8046	3.5926	2.1790	4.1079	1.0951	5.5594	3.2094	4.3832	2.5178	3.6984	3.0741	4.3167	1.7749		1.7690	6.1547	5.7498	6.1589
H15	2.7673	3.9871	2.1830	4.9423	1.0963	6.2093	2.6348	4.6317	3.0812	4.6769	2.5280	5.3980	1.7716	1.7690		6.9960	6.1589	6.7074
H16	4.5383	3.4720	5.0144	2.1848	6.2561	1.0954	5.4475	3.8258	4.3785	2.5119	5.5044	2.4846	6.8350	6.1547	6.9960		1.7749	1.7716
H17	3.5926	2.8046	4.1079	2.1790	5.5594	1.0951	4.3832	3.2094	3.6984	2.5178	4.3167	3.0741	6.1547	5.7498	6.1589	1.7749		1.7690
H18	3.9871	2.7673	4.9423	2.1830	6.2093	1.0963	4.6317	2.6348	4.6769	3.0812	5.3980	2.5280	6.9960	6.1589	6.7074	1.7716	1.7690

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	127.852	C1	C2	H8	117.709
C1	C3	C5	112.170	C1	C3	H9	110.947
C1	C3	H11	109.046	C2	C1	C3	127.852
C2	C1	H7	117.709	C2	C4	C6	112.170
C2	C4	H10	110.947	C2	C4	H12	109.046
C3	C1	H7	114.428	C3	C5	H13	111.194
C3	C5	H14	110.750	C3	C5	H15	110.990
C4	C2	H8	114.428	C4	C6	H16	111.194
C4	C6	H17	110.750	C4	C6	H18	110.990
C5	C3	H9	109.534	C5	C3	H11	108.728
C6	C4	H10	109.534	C6	C4	H12	108.728
H9	C3	H11	106.214	H10	C4	H12	106.214
H13	C5	H14	108.250	H13	C5	H15	107.864
H14	C5	H15	107.654	H16	C6	H17	108.250
H16	C6	H18	107.864	H17	C6	H18	107.654

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.116
2	C	-0.116
3	C	-0.367
4	C	-0.367
5	C	-0.480
6	C	-0.480
7	H	0.143
8	H	0.143
9	H	0.163
10	H	0.163
11	H	0.169
12	H	0.169
13	H	0.160
14	H	0.168
15	H	0.160
16	H	0.160
17	H	0.168
18	H	0.160

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	-0.203	0.203
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.145	0.335	0.000
y	0.335	-38.007	0.000
z	0.000	0.000	-38.732

Traceless
	x	y	z
x	-2.775	0.335	0.000
y	0.335	1.932	0.000
z	0.000	0.000	0.844

Polar
3z²-r²	1.687
x²-y²	-3.138
xy	0.335
xz	0.000
yz	0.000

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

	x	y	z
x	7.360	-0.802	0.000
y	-0.802	12.628	0.000
z	0.000	0.000	8.577

<r²> (average value of r²) Å²

<r²>	257.980
(<r²>)^1/2	16.062

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

using model chemistry: HSEh1PBE/6-31G

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/6-31G

States and conformations

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