CCCBDB calculation results Page

using model chemistry: HSEh1PBE/3-21G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (C1)

Jump to S1C2

Vibrational Frequencies calculated at HSEh1PBE/3-21G*

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/3-21G*

	hartrees
Energy at 0K	-234.292180
Energy at 298.15K	-234.304488
HF Energy	-234.292180
Nuclear repulsion energy	230.370734

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3053	46.78
2	A	3161	3034	7.21
3	A	3149	3023	17.01
4	A	3140	3015	34.07
5	A	3140	3014	32.98
6	A	3120	2994	2.22
7	A	3106	2981	16.79
8	A	3101	2977	3.63
9	A	3067	2944	26.22
10	A	3060	2938	21.74
11	A	3056	2934	18.82
12	A	3050	2928	14.49
13	A	1755	1684	0.66
14	A	1567	1504	10.76
15	A	1562	1500	10.91
16	A	1557	1495	10.25
17	A	1551	1489	5.57
18	A	1549	1487	4.86
19	A	1535	1473	1.26
20	A	1469	1410	8.09
21	A	1459	1400	4.64
22	A	1456	1398	11.61
23	A	1395	1339	0.96
24	A	1365	1310	0.09
25	A	1343	1289	0.37
26	A	1332	1279	1.19
27	A	1297	1245	0.49
28	A	1199	1151	3.26
29	A	1140	1094	3.99
30	A	1103	1059	0.01
31	A	1096	1052	1.19
32	A	1062	1020	3.38
33	A	1035	994	0.38
34	A	1015	974	9.19
35	A	933	896	2.92
36	A	918	881	11.28
37	A	895	859	6.35
38	A	769	738	3.70
39	A	734	705	45.75
40	A	588	564	10.08
41	A	486	467	1.57
42	A	373	358	0.06
43	A	301	289	0.06
44	A	240	231	0.00
45	A	203	195	0.02
46	A	128	123	0.43
47	A	91	87	0.01
48	A	38	37	0.15

Unscaled Zero Point Vibrational Energy (zpe) 36935.0 cm^-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 35453.9 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/3-21G*

A	B	C
0.27489	0.05062	0.04654

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

Geometric Data calculated at HSEh1PBE/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.444	0.958	-0.075
C2	1.991	-0.473	-0.143
C3	0.774	-0.943	0.136
C4	-0.428	-0.148	0.564
C5	-1.571	-0.253	-0.463
C6	-2.822	0.508	-0.007
H7	1.636	1.631	0.227
H8	3.268	1.066	0.644
H9	2.820	1.288	-1.053
H10	2.760	-1.181	-0.455
H11	0.596	-2.015	0.036
H12	-0.167	0.908	0.710
H13	-0.790	-0.530	1.532
H14	-1.219	0.142	-1.425
H15	-1.818	-1.312	-0.621
H16	-3.625	0.425	-0.748
H17	-3.192	0.109	0.946
H18	-2.597	1.573	0.136

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5026	2.5391	3.1436	4.2116	5.2854	1.0940	1.0985	1.0984	2.1954	3.5021	2.7271	3.9056	3.9888	4.8594	6.1297	5.7905	5.0827
C2	1.5026		1.3344	2.5419	3.5834	4.9139	2.1655	2.1489	2.1481	1.0904	2.0870	2.7008	3.2472	3.5114	3.9293	5.7199	5.3286	5.0314
C3	2.5391	1.3344		1.5035	2.5167	3.8799	2.7154	3.2422	3.2520	2.0858	1.0913	2.1540	2.1362	2.7546	2.7249	4.6908	4.1823	4.2059
C4	3.1436	2.5419	1.5035		1.5400	2.5463	2.7455	3.8910	3.9023	3.5030	2.1940	1.0973	1.1015	2.1603	2.1657	3.5027	2.8019	2.8011
C5	4.2116	3.5834	2.5167	1.5400		1.5334	3.7824	5.1359	4.6908	4.4294	2.8370	2.1663	2.1602	1.0979	1.0992	2.1818	2.1783	2.1778
C6	5.2854	4.9139	3.8799	2.5463	1.5334		4.6025	6.1494	5.7907	5.8488	4.2481	2.7782	2.7518	2.1711	2.1678	1.0963	1.0973	1.0972
H7	1.0940	2.1655	2.7154	2.7455	3.7824	4.6025		1.7766	1.7770	3.1039	3.7956	2.0016	3.5007	3.6190	4.6157	5.4846	5.1128	4.2340
H8	1.0985	2.1489	3.2422	3.8910	5.1359	6.1494	1.7766		1.7688	2.5522	4.1229	3.4392	4.4495	5.0269	5.7546	7.0611	6.5372	5.9084
H9	1.0984	2.1481	3.2520	3.9023	4.6908	5.7907	1.7770	1.7688		2.5409	4.1277	3.4893	4.7975	4.2154	5.3343	6.5100	6.4446	5.5533
H10	2.1954	1.0904	2.0858	3.5030	4.4294	5.8488	3.1039	2.5522	2.5409		2.3703	3.7800	4.1196	4.3044	4.5824	6.5906	6.2494	6.0521
H11	3.5021	2.0870	1.0913	2.1940	2.8370	4.2481	3.7956	4.1229	4.1277	2.3703		3.0950	2.5226	3.1751	2.5980	4.9380	4.4373	4.8035
H12	2.7271	2.7008	2.1540	1.0973	2.1663	2.7782	2.0016	3.4392	3.4893	3.7800	3.0950		1.7695	2.5002	3.0697	3.7834	3.1374	2.5834
H13	3.9056	3.2472	2.1362	1.1015	2.1602	2.7518	3.5007	4.4495	4.7975	4.1196	2.5226	1.7695		3.0627	2.5105	3.7613	2.5539	3.1040
H14	3.9888	3.5114	2.7546	2.1603	1.0979	2.1711	3.6190	5.0269	4.2154	4.3044	3.1751	2.5002	3.0627		1.7661	2.5153	3.0848	2.5260
H15	4.8594	3.9293	2.7249	2.1657	1.0992	2.1678	4.6157	5.7546	5.3343	4.5824	2.5980	3.0697	2.5105	1.7661		2.5103	2.5231	3.0826
H16	6.1297	5.7199	4.6908	3.5027	2.1818	1.0963	5.4846	7.0611	6.5100	6.5906	4.9380	3.7834	3.7613	2.5153	2.5103		1.7767	1.7761
H17	5.7905	5.3286	4.1823	2.8019	2.1783	1.0973	5.1128	6.5372	6.4446	6.2494	4.4373	3.1374	2.5539	3.0848	2.5231	1.7767		1.7755
H18	5.0827	5.0314	4.2059	2.8011	2.1778	1.0972	4.2340	5.9084	5.5533	6.0521	4.8035	2.5834	3.1040	2.5260	3.0826	1.7761	1.7755

picture of (Z)-hex-2-ene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.907	C1	C2	H10	114.768
C2	C1	H7	112.059	C2	C1	H8	110.447
C2	C1	H9	110.392	C2	C3	C4	127.091
C2	C3	H11	118.369	C3	C2	H10	118.324
C3	C4	C5	111.560	C3	C4	H12	110.869
C3	C4	H13	109.214	C4	C3	H11	114.531
C4	C5	C6	111.890	C4	C5	H14	108.809
C4	C5	H15	109.148	C5	C4	H12	109.303
C5	C4	H13	108.591	C5	C6	H16	111.038
C5	C6	H17	110.696	C5	C6	H18	110.668
C6	C5	H14	110.097	C6	C5	H15	109.763
H7	C1	H8	108.248	H7	C1	H9	108.291
H8	C1	H9	107.246	H12	C4	H13	107.178
H14	C5	H16	94.326	H16	C6	H17	108.179
H16	C6	H18	108.141	H17	C6	H18	108.007

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.682
2	C	-0.200
3	C	-0.173
4	C	-0.486
5	C	-0.425
6	C	-0.623
7	H	0.222
8	H	0.226
9	H	0.226
10	H	0.206
11	H	0.204
12	H	0.218
13	H	0.223
14	H	0.222
15	H	0.212
16	H	0.212
17	H	0.210
18	H	0.210

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.045	0.198	-0.052	0.210
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.296	0.799	-0.810
y	0.799	-38.579	0.217
z	-0.810	0.217	-40.999

Traceless
	x	y	z
x	1.492	0.799	-0.810
y	0.799	1.069	0.217
z	-0.810	0.217	-2.561

Polar
3z²-r²	-5.122
x²-y²	0.282
xy	0.799
xz	-0.810
yz	0.217

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

	x	y	z
x	11.912	0.738	-0.717
y	0.738	8.424	0.028
z	-0.717	0.028	6.794

<r²> (average value of r²) Å²

<r²>	258.136
(<r²>)^1/2	16.067

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All results from a given calculation for C6H12 ((Z)-hex-2-ene)

using model chemistry: HSEh1PBE/3-21G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for C₆H₁₂ ((Z)-hex-2-ene)