CCCBDB calculation results Page

using model chemistry: B3PW91/6-31G*

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 B3PW91/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-235.765554
Energy at 298.15K	-235.777801
HF Energy	-235.765554
Nuclear repulsion energy	229.724819

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3029	64.18
2	A	3150	3013	9.04
3	A	3137	3001	15.25
4	A	3130	2994	37.25
5	A	3125	2989	54.75
6	A	3099	2965	18.60
7	A	3095	2961	22.55
8	A	3079	2946	7.32
9	A	3050	2918	37.28
10	A	3046	2914	25.62
11	A	3044	2912	31.44
12	A	3024	2893	23.35
13	A	1758	1682	1.85
14	A	1533	1467	5.77
15	A	1525	1459	7.68
16	A	1520	1455	5.37
17	A	1516	1451	0.39
18	A	1508	1442	5.76
19	A	1504	1439	0.39
20	A	1455	1392	9.59
21	A	1435	1373	2.49
22	A	1426	1364	4.01
23	A	1394	1334	0.34
24	A	1337	1279	0.03
25	A	1313	1256	2.44
26	A	1303	1247	3.15
27	A	1266	1211	0.18
28	A	1182	1131	1.07
29	A	1125	1076	1.08
30	A	1074	1027	2.63
31	A	1071	1025	0.38
32	A	1069	1023	0.73
33	A	1017	973	5.74
34	A	1012	968	2.26
35	A	931	890	3.54
36	A	909	869	6.87
37	A	880	841	3.99
38	A	753	721	2.20
39	A	721	690	31.16
40	A	571	547	8.27
41	A	471	451	0.94
42	A	365	349	0.02
43	A	288	275	0.04
44	A	247	236	0.01
45	A	201	192	0.03
46	A	138	132	0.33
47	A	94	89	0.01
48	A	56	54	0.12

Unscaled Zero Point Vibrational Energy (zpe) 36553.7 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 34970.9 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 B3PW91/6-31G*

A	B	C
0.28495	0.04932	0.04548

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.495	0.938	-0.080
C2	1.998	-0.475	-0.137
C3	0.768	-0.926	0.138
C4	-0.438	-0.136	0.553
C5	-1.594	-0.250	-0.452
C6	-2.845	0.505	-0.009
H7	1.720	1.652	0.210
H8	3.322	1.032	0.638
H9	2.893	1.251	-1.054
H10	2.746	-1.211	-0.436
H11	0.596	-2.000	0.038
H12	-0.187	0.921	0.698
H13	-0.790	-0.503	1.531
H14	-1.257	0.125	-1.427
H15	-1.838	-1.311	-0.603
H16	-3.652	0.407	-0.743
H17	-3.219	0.126	0.950
H18	-2.639	1.575	0.117

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4989	2.5506	3.1876	4.2752	5.3584	1.0934	1.0985	1.0984	2.1928	3.5003	2.7932	3.9319	4.0686	4.9105	6.2064	5.8633	5.1774
C2	1.4989		1.3383	2.5546	3.6132	4.9428	2.1731	2.1502	2.1499	1.0912	2.0788	2.7243	3.2483	3.5521	3.9539	5.7510	5.3631	5.0761
C3	2.5506	1.3383		1.5010	2.5276	3.8894	2.7495	3.2565	3.2674	2.0783	1.0920	2.1544	2.1322	2.7670	2.7372	4.7010	4.2035	4.2270
C4	3.1876	2.5546	1.5010		1.5362	2.5533	2.8239	3.9383	3.9502	3.5030	2.1931	1.0966	1.1015	2.1585	2.1628	3.5081	2.8215	2.8215
C5	4.2752	3.6132	2.5276	1.5362		1.5267	3.8785	5.1963	4.7698	4.4452	2.8463	2.1621	2.1546	1.0980	1.0991	2.1800	2.1790	2.1787
C6	5.3584	4.9428	3.8894	2.5533	1.5267		4.7120	6.2230	5.8797	5.8637	4.2568	2.7813	2.7587	2.1629	2.1600	1.0959	1.0971	1.0970
H7	1.0934	2.1731	2.7495	2.8239	3.8785	4.7120		1.7701	1.7707	3.1095	3.8251	2.1000	3.5618	3.7245	4.7015	5.5967	5.2224	4.3605
H8	1.0985	2.1502	3.2565	3.9383	5.1963	6.2230	1.7701		1.7597	2.5529	4.1209	3.5114	4.4784	5.1037	5.8015	7.1372	6.6109	6.0079
H9	1.0984	2.1499	3.2674	3.9502	4.7698	5.8797	1.7707	1.7597		2.5433	4.1276	3.5589	4.8289	4.3154	5.3991	6.6067	6.5300	5.6635
H10	2.1928	1.0912	2.0783	3.5030	4.4452	5.8637	3.1095	2.5529	2.5433		2.3379	3.7994	4.1068	4.3345	4.5880	6.6068	6.2681	6.0879
H11	3.5003	2.0788	1.0920	2.1931	2.8463	4.2568	3.8251	4.1209	4.1276	2.3379		3.0959	2.5279	3.1776	2.6101	4.9454	4.4623	4.8222
H12	2.7932	2.7243	2.1544	1.0966	2.1621	2.7813	2.1000	3.5114	3.5589	3.7994	3.0959		1.7563	2.5083	3.0663	3.7879	3.1447	2.6027
H13	3.9319	3.2483	2.1322	1.1015	2.1546	2.7587	3.5618	4.4784	4.8289	4.1068	2.5279	1.7563		3.0594	2.5112	3.7676	2.5760	3.1200
H14	4.0686	3.5521	2.7670	2.1585	1.0980	2.1629	3.7245	5.1037	4.3154	4.3345	3.1776	2.5083	3.0594		1.7552	2.5074	3.0827	2.5293
H15	4.9105	3.9539	2.7372	2.1628	1.0991	2.1600	4.7015	5.8015	5.3991	4.5880	2.6101	3.0663	2.5112	1.7552		2.5027	2.5271	3.0807
H16	6.2064	5.7510	4.7010	3.5081	2.1800	1.0959	5.5967	7.1372	6.6067	6.6068	4.9454	3.7879	3.7676	2.5074	2.5027		1.7704	1.7699
H17	5.8633	5.3631	4.2035	2.8215	2.1790	1.0971	5.2224	6.6109	6.5300	6.2681	4.4623	3.1447	2.5760	3.0827	2.5271	1.7704		1.7692
H18	5.1774	5.0761	4.2270	2.8215	2.1787	1.0970	4.3605	6.0079	5.6635	6.0879	4.8222	2.6027	3.1200	2.5293	3.0807	1.7699	1.7692

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	127.957	C1	C2	H10	114.782
C2	C1	H7	112.988	C2	C1	H8	110.815
C2	C1	H9	110.796	C2	C3	C4	128.154
C2	C3	H11	117.242	C3	C2	H10	117.260
C3	C4	C5	112.644	C3	C4	H12	111.117
C3	C4	H13	109.067	C4	C3	H11	114.596
C4	C5	C6	112.944	C4	C5	H14	108.909
C4	C5	H15	109.182	C5	C4	H12	109.274
C5	C4	H13	108.415	C5	C6	H16	111.398
C5	C6	H17	111.246	C5	C6	H18	111.224
C6	C5	H14	109.910	C6	C5	H15	109.618
H7	C1	H8	107.723	H7	C1	H9	107.779
H8	C1	H9	106.457	H12	C4	H13	106.077
H14	C5	H16	93.940	H16	C6	H17	107.670
H16	C6	H18	107.627	H17	C6	H18	107.484

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.556
2	C	-0.131
3	C	-0.121
4	C	-0.352
5	C	-0.304
6	C	-0.509
7	H	0.175
8	H	0.178
9	H	0.178
10	H	0.148
11	H	0.145
12	H	0.161
13	H	0.165
14	H	0.167
15	H	0.159
16	H	0.168
17	H	0.165
18	H	0.165

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

	x	y	z	Total
	-0.036	0.175	-0.027	0.180
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.189	0.750	-0.604
y	0.750	-38.473	0.056
z	-0.604	0.056	-40.395

Traceless
	x	y	z
x	1.245	0.750	-0.604
y	0.750	0.819	0.056
z	-0.604	0.056	-2.064

Polar
3z²-r²	-4.128
x²-y²	0.284
xy	0.750
xz	-0.604
yz	0.056

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

	x	y	z
x	12.697	0.680	-0.669
y	0.680	8.944	0.028
z	-0.669	0.028	7.350

<r²> (average value of r²) Å²

<r²>	262.642
(<r²>)^1/2	16.206

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

using model chemistry: B3PW91/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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