CCCBDB calculation results Page

using model chemistry: HSEh1PBE/6-31G

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 (CS)

Jump to S1C2

Vibrational Frequencies calculated at HSEh1PBE/6-31G

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G

	hartrees
Energy at 0K	-235.516681
Energy at 298.15K	-235.528984
HF Energy	-235.516681
Nuclear repulsion energy	226.190153

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	3168	3030	59.40
2	A	3152	3015	22.23
3	A	3148	3011	38.38
4	A	3143	3007	5.16
5	A	3142	3005	53.91
6	A	3112	2977	26.02
7	A	3104	2969	20.26
8	A	3078	2944	8.49
9	A	3057	2924	32.31
10	A	3053	2921	37.16
11	A	3047	2914	40.35
12	A	3026	2895	28.53
13	A	1780	1702	0.34
14	A	1553	1486	9.59
15	A	1545	1477	8.63
16	A	1540	1474	1.45
17	A	1539	1472	12.37
18	A	1526	1460	7.35
19	A	1525	1459	5.07
20	A	1463	1400	3.65
21	A	1460	1396	6.60
22	A	1412	1351	1.22
23	A	1383	1323	0.69
24	A	1370	1310	0.59
25	A	1346	1288	0.17
26	A	1333	1275	1.74
27	A	1288	1232	0.01
28	A	1215	1163	0.02
29	A	1148	1098	2.76
30	A	1132	1082	1.24
31	A	1106	1058	0.10
32	A	1094	1047	7.82
33	A	1071	1024	5.53
34	A	1025	981	40.11
35	A	961	919	5.61
36	A	929	889	3.57
37	A	906	866	0.65
38	A	810	774	1.38
39	A	769	736	3.95
40	A	546	523	0.23
41	A	397	380	1.36
42	A	319	305	0.78
43	A	290	277	1.63
44	A	243	232	0.05
45	A	207	198	0.93
46	A	145	138	0.37
47	A	98	94	0.05
48	A	76	73	0.26

Unscaled Zero Point Vibrational Energy (zpe) 36886.2 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 35285.3 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
0.50046	0.04009	0.03959

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

Geometric Data calculated at HSEh1PBE/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.185	0.214	-0.158
C2	1.807	-0.370	-0.215
C3	0.740	0.111	0.434
C4	-0.643	-0.468	0.372
C5	-1.685	0.522	-0.175
C6	-3.098	-0.059	-0.188
H7	3.217	1.101	0.483
H8	3.911	-0.511	0.234
H9	3.539	0.505	-1.156
H10	1.686	-1.258	-0.838
H11	0.857	1.001	1.056
H12	-0.961	-0.783	1.379
H13	-0.640	-1.374	-0.250
H14	-1.391	0.820	-1.190
H15	-1.665	1.438	0.432
H16	-3.824	0.661	-0.581
H17	-3.148	-0.960	-0.811
H18	-3.418	-0.338	0.824

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4973	2.5179	3.9239	4.8796	6.2890	1.0950	1.0979	1.0979	2.2080	2.7410	4.5322	4.1423	4.7303	5.0371	7.0359	6.4737	6.6979
C2	1.4973		1.3383	2.5212	3.6042	4.9151	2.1536	2.1556	2.1557	1.0917	2.0970	3.2206	2.6454	3.5492	3.9679	5.7363	5.0256	5.3272
C3	2.5179	1.3383		1.5000	2.5336	3.8915	2.6684	3.2376	3.2427	2.0940	1.0926	2.1408	2.1390	2.7718	2.7471	4.7075	4.2201	4.1997
C4	3.9239	2.5212	1.5000		1.5378	2.5512	4.1680	4.5559	4.5567	2.7405	2.2079	1.1019	1.0991	2.1589	2.1636	3.5074	2.8137	2.8144
C5	4.8796	3.6042	2.5336	1.5378		1.5278	4.9797	5.7049	5.3146	3.8689	2.8649	2.1547	2.1660	1.0981	1.0994	2.1817	2.1769	2.1770
C6	6.2890	4.9151	3.8915	2.5512	1.5278		6.4556	7.0360	6.7304	4.9745	4.2794	2.7472	2.7886	2.1660	2.1626	1.0953	1.0966	1.0967
H7	1.0950	2.1536	2.6684	4.1680	4.9797	6.4556		1.7727	1.7729	3.1071	2.4308	4.6697	4.6411	4.9107	4.8943	7.1346	6.8142	6.7975
H8	1.0979	2.1556	3.2376	4.5559	5.7049	7.0360	1.7727		1.7610	2.5800	3.5054	5.0116	4.6570	5.6491	5.9103	7.8653	7.1497	7.3542
H9	1.0979	2.1557	3.2427	4.5567	5.3146	6.7304	1.7729	1.7610		2.5771	3.5113	5.3221	4.6701	4.9400	5.5202	7.3864	6.8536	7.2812
H10	2.2080	1.0917	2.0940	2.7405	3.8689	4.9745	3.1071	2.5800	2.5771		3.0622	3.4846	2.4017	3.7299	4.4846	5.8399	4.8430	5.4455
H11	2.7410	2.0970	1.0926	2.2079	2.8649	4.2794	2.4308	3.5054	3.5113	3.0622		2.5671	3.0963	3.1836	2.6350	4.9709	4.8343	4.4854
H12	4.5322	3.2206	2.1408	1.1019	2.1547	2.7472	4.6697	5.0116	5.3221	3.4846	2.5671		1.7621	3.0591	2.5151	3.7584	3.1002	2.5581
H13	4.1423	2.6454	2.1390	1.0991	2.1660	2.7886	4.6411	4.6570	4.6701	2.4017	3.0963	1.7621		2.5029	3.0698	3.7931	2.6032	3.1532
H14	4.7303	3.5492	2.7718	2.1589	1.0981	2.1660	4.9107	5.6491	4.9400	3.7299	3.1836	3.0591	2.5029		1.7577	2.5128	2.5294	3.0829
H15	5.0371	3.9679	2.7471	2.1636	1.0994	2.1626	4.8943	5.9103	5.5202	4.4846	2.6350	2.5151	3.0698	1.7577		2.5082	3.0809	2.5252
H16	7.0359	5.7363	4.7075	3.5074	2.1817	1.0953	7.1346	7.8653	7.3864	5.8399	4.9709	3.7584	3.7931	2.5128	2.5082		1.7705	1.7710
H17	6.4737	5.0256	4.2201	2.8137	2.1769	1.0966	6.8142	7.1497	6.8536	4.8430	4.8343	3.1002	2.6032	2.5294	3.0809	1.7705		1.7698
H18	6.6979	5.3272	4.1997	2.8144	2.1770	1.0967	6.7975	7.3542	7.2812	5.4455	4.4854	2.5581	3.1532	3.0829	2.5252	1.7710	1.7698

picture of (E)-2-Hexene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.146	C1	C2	H10	116.173
C2	C1	H7	111.410	C2	C1	H8	111.398
C2	C1	H9	111.405	C2	C3	C4	125.227
C2	C3	H11	118.883	C3	C2	H10	118.681
C3	C4	C5	113.025	C3	C4	H12	109.787
C3	C4	H13	109.806	C4	C3	H11	115.887
C4	C5	C6	112.652	C4	C5	H14	108.831
C4	C5	H15	109.119	C5	C4	H12	108.296
C5	C4	H13	109.329	C5	C6	H16	111.489
C5	C6	H17	111.027	C5	C6	H18	111.025
C6	C5	H14	110.072	C6	C5	H15	109.725
H7	C1	H8	107.873	H7	C1	H9	107.892
H8	C1	H9	106.642	H12	C4	H13	106.371
H14	C5	H15	106.230	H16	C6	H17	107.754
H16	C6	H18	107.789	H17	C6	H18	107.584

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.541
2	C	-0.124
3	C	-0.103
4	C	-0.361
5	C	-0.304
6	C	-0.485
7	H	0.168
8	H	0.172
9	H	0.172
10	H	0.144
11	H	0.141
12	H	0.163
13	H	0.158
14	H	0.164
15	H	0.156
16	H	0.161
17	H	0.160
18	H	0.159

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

	x	y	z	Total
	0.040	0.033	-0.050	0.072
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.235	0.038	-0.664
y	0.038	-39.473	1.230
z	-0.664	1.230	-39.804

Traceless
	x	y	z
x	1.403	0.038	-0.664
y	0.038	-0.454	1.230
z	-0.664	1.230	-0.949

Polar
3z²-r²	-1.899
x²-y²	1.238
xy	0.038
xz	-0.664
yz	1.230

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

	x	y	z
x	12.856	-0.279	-0.991
y	-0.279	8.098	0.748
z	-0.991	0.748	7.858

<r²> (average value of r²) Å²

<r²>	295.927
(<r²>)^1/2	17.203

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All results from a given calculation for C6H12 ((E)-2-Hexene)

using model chemistry: HSEh1PBE/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₆H₁₂ ((E)-2-Hexene)