CCCBDB calculation results Page

using model chemistry: HF/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 (C1)

Jump to S1C2

Vibrational Frequencies calculated at HF/6-31G**

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

Geometric Data calculated at HF/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-234.196285
Energy at 298.15K	-234.208867
HF Energy	-234.196285
Nuclear repulsion energy	230.428297

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3319	2995	67.35
2	A	3290	2970	19.42
3	A	3282	2962	22.10
4	A	3249	2933	99.03
5	A	3246	2930	61.82
6	A	3236	2921	4.03
7	A	3223	2909	38.66
8	A	3209	2897	8.95
9	A	3181	2871	15.80
10	A	3178	2868	38.98
11	A	3176	2867	72.34
12	A	3167	2858	21.53
13	A	1899	1714	1.23
14	A	1637	1478	3.84
15	A	1627	1468	5.43
16	A	1626	1467	3.05
17	A	1620	1462	0.56
18	A	1615	1457	2.32
19	A	1612	1455	2.74
20	A	1573	1419	4.45
21	A	1550	1399	1.89
22	A	1540	1390	2.95
23	A	1512	1365	1.61
24	A	1437	1297	0.14
25	A	1417	1279	7.63
26	A	1403	1267	1.43
27	A	1364	1231	0.05
28	A	1272	1148	0.21
29	A	1209	1092	0.83
30	A	1173	1059	2.12
31	A	1150	1038	1.09
32	A	1126	1016	1.83
33	A	1115	1006	1.21
34	A	1064	960	3.98
35	A	974	879	2.29
36	A	965	871	5.76
37	A	938	847	4.02
38	A	802	724	4.93
39	A	783	707	24.72
40	A	610	550	6.40
41	A	509	459	0.71
42	A	394	355	0.00
43	A	306	276	0.04
44	A	256	231	0.00
45	A	216	195	0.01
46	A	125	113	0.20
47	A	96	86	0.00
48	A	48	43	0.06

Unscaled Zero Point Vibrational Energy (zpe) 38657.6 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 34892.4 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/6-31G**

A	B	C
0.28709	0.04937	0.04558

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

Geometric Data calculated at HF/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.499	0.938	-0.077
C2	1.988	-0.476	-0.134
C3	0.772	-0.922	0.132
C4	-0.443	-0.140	0.558
C5	-1.588	-0.238	-0.459
C6	-2.847	0.499	-0.005
H7	1.738	1.653	0.205
H8	3.315	1.019	0.637
H9	2.895	1.237	-1.045
H10	2.726	-1.205	-0.432
H11	0.605	-1.984	0.028
H12	-0.199	0.903	0.724
H13	-0.790	-0.530	1.514
H14	-1.251	0.163	-1.412
H15	-1.825	-1.285	-0.635
H16	-3.639	0.415	-0.743
H17	-3.222	0.095	0.931
H18	-2.649	1.557	0.148

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5045	2.5467	3.1969	4.2699	5.3647	1.0820	1.0872	1.0871	2.1838	3.4837	2.8147	3.9380	4.0555	4.8936	6.1964	5.8703	5.1906
C2	1.5045		1.3224	2.5499	3.5988	4.9344	2.1703	2.1427	2.1415	1.0791	2.0528	2.7245	3.2314	3.5406	3.9300	5.7300	5.3488	5.0716
C3	2.5467	1.3224		1.5063	2.5273	3.8907	2.7509	3.2388	3.2486	2.0535	1.0798	2.1505	2.1229	2.7667	2.7320	4.6917	4.1985	4.2251
C4	3.1969	2.5499	1.5063		1.5347	2.5507	2.8449	3.9333	3.9505	3.4867	2.1855	1.0842	1.0894	2.1506	2.1547	3.4952	2.8142	2.8136
C5	4.2699	3.5988	2.5273	1.5347		1.5280	3.8827	5.1787	4.7556	4.4213	2.8448	2.1523	2.1481	1.0869	1.0877	2.1712	2.1713	2.1714
C6	5.3647	4.9344	3.8907	2.5507	1.5280		4.7324	6.2171	5.8820	5.8437	4.2520	2.7765	2.7559	2.1536	2.1503	1.0856	1.0865	1.0865
H7	1.0820	2.1703	2.7509	2.8449	3.8827	4.7324		1.7535	1.7534	3.0903	3.8131	2.1405	3.5871	3.7106	4.6933	5.5984	5.2491	4.3887
H8	1.0872	2.1427	3.2388	3.9333	5.1787	6.2171	1.7535		1.7464	2.5371	4.0908	3.5167	4.4748	5.0774	5.7743	7.1153	6.6086	6.0085
H9	1.0871	2.1415	3.2486	3.9505	4.7556	5.8820	1.7534	1.7464		2.5232	4.0954	3.5796	4.8220	4.2991	5.3672	6.5928	6.5291	5.6805
H10	2.1838	1.0791	2.0535	3.4867	4.4213	5.8437	3.0903	2.5371	2.5232		2.3066	3.7864	4.0759	4.3188	4.5564	6.5756	6.2396	6.0713
H11	3.4837	2.0528	1.0798	2.1855	2.8448	4.2520	3.8131	4.0908	4.0954	2.3066		3.0763	2.5037	3.1823	2.6135	4.9353	4.4475	4.8101
H12	2.8147	2.7245	2.1505	1.0842	2.1523	2.7765	2.1405	3.5167	3.5796	3.7864	3.0763		1.7394	2.4939	3.0460	3.7720	3.1363	2.6011
H13	3.9380	3.2314	2.1229	1.0894	2.1481	2.7559	3.5871	4.4748	4.8220	4.0759	2.5037	1.7394		3.0417	2.5015	3.7548	2.5772	3.1102
H14	4.0555	3.5406	2.7667	2.1506	1.0869	2.1536	3.7106	5.0774	4.2991	4.3188	3.1823	2.4939	3.0417		1.7403	2.4926	3.0624	2.5159
H15	4.8936	3.9300	2.7320	2.1547	1.0877	2.1503	4.6933	5.7743	5.3672	4.5564	2.6135	3.0460	2.5015	1.7403		2.4883	2.5117	3.0603
H16	6.1964	5.7300	4.6917	3.4952	2.1712	1.0856	5.5984	7.1153	6.5928	6.5756	4.9353	3.7720	3.7548	2.4926	2.4883		1.7543	1.7539
H17	5.8703	5.3488	4.1985	2.8142	2.1713	1.0865	5.2491	6.6086	6.5291	6.2396	4.4475	3.1363	2.5772	3.0624	2.5117	1.7543		1.7541
H18	5.1906	5.0716	4.2251	2.8136	2.1714	1.0865	4.3887	6.0085	5.6805	6.0713	4.8101	2.6011	3.1102	2.5159	3.0603	1.7539	1.7541

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	128.430	C1	C2	H10	114.391
C2	C1	H7	113.076	C2	C1	H8	110.496
C2	C1	H9	110.410	C2	C3	C4	128.582
C2	C3	H11	117.065	C3	C2	H10	117.180
C3	C4	C5	112.417	C3	C4	H12	111.185
C3	C4	H13	108.676	C4	C3	H11	114.351
C4	C5	C6	112.783	C4	C5	H14	109.045
C4	C5	H15	109.317	C5	C4	H12	109.333
C5	C4	H13	108.703	C5	C6	H16	111.216
C5	C6	H17	111.174	C5	C6	H18	111.185
C6	C5	H14	109.743	C6	C5	H15	109.429
H7	C1	H8	107.870	H7	C1	H9	107.872
H8	C1	H9	106.874	H12	C4	H13	106.310
H14	C5	H16	93.860	H16	C6	H17	107.738
H16	C6	H18	107.698	H17	C6	H18	107.655

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.358
2	C	-0.130
3	C	-0.121
4	C	-0.238
5	C	-0.212
6	C	-0.335
7	H	0.119
8	H	0.123
9	H	0.122
10	H	0.121
11	H	0.121
12	H	0.114
13	H	0.118
14	H	0.116
15	H	0.108
16	H	0.113
17	H	0.110
18	H	0.109

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

	x	y	z	Total
	-0.029	0.144	-0.028	0.149
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.295	0.694	-0.599
y	0.694	-39.309	0.076
z	-0.599	0.076	-41.297

Traceless
	x	y	z
x	1.007	0.694	-0.599
y	0.694	0.987	0.076
z	-0.599	0.076	-1.995

Polar
3z²-r²	-3.990
x²-y²	0.013
xy	0.694
xz	-0.599
yz	0.076

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

	x	y	z
x	12.279	0.751	-0.674
y	0.751	8.643	-0.007
z	-0.674	-0.007	7.241

<r²> (average value of r²) Å²

<r²>	262.585
(<r²>)^1/2	16.204

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

using model chemistry: HF/6-31G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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