CCCBDB calculation results Page

using model chemistry: B3PW91/6-31+G**

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 B3PW91/6-31+G**

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

Geometric Data calculated at B3PW91/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-235.789667
Energy at 298.15K	-235.801846
HF Energy	-235.789667
Nuclear repulsion energy	226.133873

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3018	56.87
2	A	3129	3005	19.69
3	A	3124	2999	17.14
4	A	3124	2999	24.42
5	A	3118	2993	52.39
6	A	3091	2968	18.97
7	A	3085	2962	20.23
8	A	3064	2941	7.46
9	A	3041	2920	42.34
10	A	3039	2918	31.27
11	A	3033	2912	41.50
12	A	3014	2894	25.13
13	A	1750	1680	0.41
14	A	1506	1446	8.30
15	A	1499	1439	7.83
16	A	1493	1433	1.93
17	A	1492	1432	12.32
18	A	1479	1420	5.90
19	A	1477	1418	4.34
20	A	1414	1357	1.01
21	A	1413	1356	5.19
22	A	1386	1331	0.64
23	A	1342	1288	0.85
24	A	1333	1280	0.51
25	A	1315	1262	0.06
26	A	1285	1234	4.55
27	A	1249	1199	0.30
28	A	1178	1131	0.04
29	A	1115	1070	0.93
30	A	1100	1056	3.28
31	A	1062	1020	0.77
32	A	1061	1019	3.86
33	A	1040	998	6.59
34	A	999	959	43.00
35	A	929	892	6.37
36	A	904	868	2.64
37	A	874	839	0.28
38	A	780	749	0.54
39	A	742	713	2.63
40	A	530	509	0.14
41	A	387	372	1.52
42	A	310	298	0.97
43	A	284	272	1.88
44	A	244	235	0.05
45	A	207	199	0.96
46	A	143	137	0.33
47	A	98	94	0.11
48	A	79	75	0.33

Unscaled Zero Point Vibrational Energy (zpe) 36251.2 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 34804.8 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 B3PW91/6-31+G**

A	B	C
0.50428	0.03998	0.03947

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.190	0.211	-0.157
C2	1.810	-0.370	-0.211
C3	0.740	0.118	0.427
C4	-0.643	-0.462	0.373
C5	-1.689	0.517	-0.178
C6	-3.102	-0.062	-0.184
H7	3.226	1.106	0.472
H8	3.910	-0.514	0.244
H9	3.546	0.485	-1.158
H10	1.688	-1.266	-0.823
H11	0.861	1.015	1.038
H12	-0.950	-0.766	1.385
H13	-0.637	-1.376	-0.236
H14	-1.401	0.810	-1.196
H15	-1.672	1.438	0.420
H16	-3.827	0.655	-0.583
H17	-3.158	-0.967	-0.800
H18	-3.425	-0.332	0.828

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4982	2.5203	3.9274	4.8893	6.2987	1.0946	1.0974	1.0974	2.2097	2.7392	4.5252	4.1438	4.7457	5.0478	7.0444	6.4885	6.7102
C2	1.4982		1.3374	2.5230	3.6101	4.9221	2.1558	2.1539	2.1541	1.0923	2.0931	3.2134	2.6460	3.5600	3.9737	5.7416	5.0383	5.3373
C3	2.5203	1.3374		1.5003	2.5354	3.8950	2.6751	3.2375	3.2433	2.0913	1.0932	2.1349	2.1367	2.7746	2.7499	4.7084	4.2281	4.2086
C4	3.9274	2.5230	1.5003		1.5354	2.5534	4.1751	4.5550	4.5591	2.7399	2.2103	1.1009	1.0982	2.1574	2.1613	3.5075	2.8210	2.8222
C5	4.8893	3.6101	2.5354	1.5354		1.5272	4.9925	5.7094	5.3263	3.8727	2.8692	2.1535	2.1662	1.0976	1.0986	2.1801	2.1787	2.1788
C6	6.2987	4.9221	3.8950	2.5534	1.5272		6.4682	7.0402	6.7416	4.9800	4.2852	2.7550	2.7938	2.1629	2.1593	1.0951	1.0963	1.0964
H7	1.0946	2.1558	2.6751	4.1751	4.9925	6.4682		1.7734	1.7735	3.1095	2.4334	4.6667	4.6453	4.9272	4.9090	7.1453	6.8311	6.8136
H8	1.0974	2.1539	3.2375	4.5550	5.7094	7.0402	1.7734		1.7599	2.5780	3.5027	4.9990	4.6531	5.6604	5.9162	7.8688	7.1593	7.3606
H9	1.0974	2.1541	3.2433	4.5591	5.3263	6.7416	1.7735	1.7599		2.5752	3.5097	5.3152	4.6700	4.9581	5.5341	7.3974	6.8686	7.2944
H10	2.2097	1.0923	2.0913	2.7399	3.8727	4.9800	3.1095	2.5780	2.5752		3.0585	3.4763	2.4000	3.7401	4.4881	5.8446	4.8546	5.4530
H11	2.7392	2.0931	1.0932	2.2103	2.8692	4.2852	2.4334	3.5027	3.5097	3.0585		2.5641	3.0960	3.1864	2.6411	4.9735	4.8438	4.4976
H12	4.5252	3.2134	2.1349	1.1009	2.1535	2.7550	4.6667	4.9990	5.3152	3.4763	2.5641		1.7602	3.0579	2.5122	3.7645	3.1129	2.5734
H13	4.1438	2.6460	2.1367	1.0982	2.1662	2.7938	4.6453	4.6531	4.6700	2.4000	3.0960	1.7602		2.5063	3.0689	3.7975	2.6152	3.1612
H14	4.7457	3.5600	2.7746	2.1574	1.0976	2.1629	4.9272	5.6604	4.9581	3.7401	3.1864	3.0579	2.5063		1.7551	2.5068	2.5298	3.0819
H15	5.0478	3.9737	2.7499	2.1613	1.0986	2.1593	4.9090	5.9162	5.5341	4.4881	2.6411	2.5122	3.0689	1.7551		2.5028	3.0795	2.5248
H16	7.0444	5.7416	4.7084	3.5075	2.1801	1.0951	7.1453	7.8688	7.3974	5.8446	4.9735	3.7645	3.7975	2.5068	2.5028		1.7686	1.7690
H17	6.4885	5.0383	4.2281	2.8210	2.1787	1.0963	6.8311	7.1593	6.8686	4.8546	4.8438	3.1129	2.6152	2.5298	3.0795	1.7686		1.7682
H18	6.7102	5.3373	4.2086	2.8222	2.1788	1.0964	6.8136	7.3606	7.2944	5.4530	4.4976	2.5734	3.1612	3.0819	2.5248	1.7690	1.7682

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	125.354	C1	C2	H10	116.202
C2	C1	H7	111.547	C2	C1	H8	111.219
C2	C1	H9	111.238	C2	C3	C4	125.424
C2	C3	H11	118.544	C3	C2	H10	118.444
C3	C4	C5	113.265	C3	C4	H12	109.356
C3	C4	H13	109.660	C4	C3	H11	116.030
C4	C5	C6	112.973	C4	C5	H14	108.912
C4	C5	H15	109.153	C5	C4	H12	108.418
C5	C4	H13	109.560	C5	C6	H16	111.418
C5	C6	H17	111.229	C5	C6	H18	111.235
C6	C5	H14	109.904	C6	C5	H15	109.559
H7	C1	H8	108.000	H7	C1	H9	108.014
H8	C1	H9	106.613	H12	C4	H13	106.340
H14	C5	H15	106.106	H16	C6	H17	107.617
H16	C6	H18	107.652	H17	C6	H18	107.497

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.746
2	C	-0.017
3	C	0.130
4	C	-0.401
5	C	-0.214
6	C	-0.630
7	H	0.164
8	H	0.169
9	H	0.169
10	H	0.138
11	H	0.129
12	H	0.159
13	H	0.148
14	H	0.164
15	H	0.155
16	H	0.162
17	H	0.160
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
	0.011	0.037	-0.051	0.064
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.037	-0.101	-0.691
y	-0.101	-40.007	1.357
z	-0.691	1.357	-40.299

Traceless
	x	y	z
x	1.117	-0.101	-0.691
y	-0.101	-0.340	1.357
z	-0.691	1.357	-0.777

Polar
3z²-r²	-1.554
x²-y²	0.971
xy	-0.101
xz	-0.691
yz	1.357

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

	x	y	z
x	14.524	-0.279	-0.845
y	-0.279	9.396	0.387
z	-0.845	0.387	9.151

<r²> (average value of r²) Å²

<r²>	296.958
(<r²>)^1/2	17.232

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

using model chemistry: B3PW91/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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