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 (CS)

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	-235.767792
Energy at 298.15K	-235.779966
HF Energy	-235.767792
Nuclear repulsion energy	226.222380

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	3148	3012	57.72
2	A	3134	2999	24.23
3	A	3130	2994	36.28
4	A	3129	2993	3.71
5	A	3125	2989	51.69
6	A	3093	2960	25.10
7	A	3090	2956	21.17
8	A	3068	2935	9.09
9	A	3051	2918	37.10
10	A	3046	2914	27.91
11	A	3039	2907	39.14
12	A	3018	2888	27.57
13	A	1768	1691	0.42
14	A	1533	1467	5.32
15	A	1524	1458	6.39
16	A	1518	1452	5.85
17	A	1517	1452	4.23
18	A	1504	1439	6.01
19	A	1502	1437	2.35
20	A	1436	1374	1.13
21	A	1435	1373	2.74
22	A	1404	1343	0.98
23	A	1357	1299	0.90
24	A	1348	1289	0.43
25	A	1330	1272	0.05
26	A	1301	1244	7.17
27	A	1264	1209	0.48
28	A	1190	1138	0.03
29	A	1125	1076	1.18
30	A	1108	1060	1.75
31	A	1074	1027	0.18
32	A	1069	1022	4.47
33	A	1048	1003	6.10
34	A	1012	968	28.78
35	A	937	896	5.65
36	A	911	871	2.76
37	A	880	842	0.42
38	A	781	747	0.76
39	A	748	716	3.03
40	A	531	508	0.17
41	A	388	371	1.21
42	A	310	297	0.78
43	A	284	271	1.44
44	A	247	236	0.05
45	A	209	200	0.75
46	A	142	136	0.29
47	A	98	93	0.05
48	A	77	74	0.22

Unscaled Zero Point Vibrational Energy (zpe) 36487.7 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 34907.8 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 B3PW91/6-31G*

A	B	C
0.50091	0.04008	0.03958

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	3.185	0.214	-0.159
C2	1.806	-0.367	-0.216
C3	0.741	0.108	0.434
C4	-0.643	-0.468	0.373
C5	-1.685	0.519	-0.172
C6	-3.098	-0.057	-0.190
H7	3.223	1.099	0.486
H8	3.910	-0.516	0.226
H9	3.537	0.508	-1.157
H10	1.683	-1.253	-0.844
H11	0.862	0.996	1.061
H12	-0.955	-0.783	1.382
H13	-0.640	-1.377	-0.245
H14	-1.391	0.823	-1.185
H15	-1.668	1.434	0.437
H16	-3.821	0.667	-0.584
H17	-3.153	-0.955	-0.817
H18	-3.425	-0.339	0.818

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4979	2.5177	3.9249	4.8796	6.2896	1.0954	1.0985	1.0985	2.2086	2.7381	4.5291	4.1435	4.7294	5.0397	7.0334	6.4785	6.7054
C2	1.4979		1.3354	2.5209	3.6016	4.9141	2.1563	2.1556	2.1557	1.0925	2.0926	3.2175	2.6460	3.5460	3.9672	5.7325	5.0294	5.3327
C3	2.5177	1.3354		1.5002	2.5334	3.8929	2.6732	3.2373	3.2422	2.0910	1.0933	2.1375	2.1380	2.7707	2.7496	4.7068	4.2255	4.2076
C4	3.9249	2.5209	1.5002		1.5356	2.5526	4.1731	4.5559	4.5573	2.7397	2.2092	1.1017	1.0987	2.1578	2.1623	3.5076	2.8201	2.8208
C5	4.8796	3.6016	2.5334	1.5356		1.5267	4.9854	5.7039	5.3142	3.8644	2.8687	2.1542	2.1662	1.0980	1.0992	2.1803	2.1786	2.1787
C6	6.2896	4.9141	3.8929	2.5526	1.5267		6.4616	7.0360	6.7295	4.9717	4.2842	2.7550	2.7910	2.1633	2.1595	1.0959	1.0970	1.0970
H7	1.0954	2.1563	2.6732	4.1731	4.9854	6.4616		1.7742	1.7743	3.1096	2.4324	4.6691	4.6457	4.9151	4.9028	7.1375	6.8241	6.8102
H8	1.0985	2.1556	3.2373	4.5559	5.7039	7.0360	1.7742		1.7606	2.5783	3.5039	5.0083	4.6545	5.6470	5.9133	7.8628	7.1531	7.3618
H9	1.0985	2.1557	3.2422	4.5573	5.3142	6.7295	1.7743	1.7606		2.5760	3.5093	5.3194	4.6722	4.9385	5.5222	7.3819	6.8565	7.2869
H10	2.2086	1.0925	2.0910	2.7397	3.8644	4.9717	3.1096	2.5783	2.5760		3.0590	3.4837	2.4017	3.7249	4.4822	5.8346	4.8449	5.4492
H11	2.7381	2.0926	1.0933	2.2092	2.8687	4.2842	2.4324	3.5039	3.5093	3.0590		2.5628	3.0964	3.1856	2.6420	4.9736	4.8424	4.4966
H12	4.5291	3.2175	2.1375	1.1017	2.1542	2.7550	4.6691	5.0083	5.3194	3.4837	2.5628		1.7606	3.0591	2.5130	3.7650	3.1136	2.5721
H13	4.1435	2.6460	2.1380	1.0987	2.1662	2.7910	4.6457	4.6545	4.6722	2.4017	3.0964	1.7606		2.5074	3.0699	3.7960	2.6115	3.1573
H14	4.7294	3.5460	2.7707	2.1578	1.0980	2.1633	4.9151	5.6470	4.9385	3.7249	3.1856	3.0591	2.5074		1.7556	2.5077	2.5302	3.0827
H15	5.0397	3.9672	2.7496	2.1623	1.0992	2.1595	4.9028	5.9133	5.5222	4.4822	2.6420	2.5130	3.0699	1.7556		2.5030	3.0804	2.5255
H16	7.0334	5.7325	4.7068	3.5076	2.1803	1.0959	7.1375	7.8628	7.3819	5.8346	4.9736	3.7650	3.7960	2.5077	2.5030		1.7700	1.7704
H17	6.4785	5.0294	4.2255	2.8201	2.1786	1.0970	6.8241	7.1531	6.8565	4.8449	4.8424	3.1136	2.6115	2.5302	3.0804	1.7700		1.7691
H18	6.7054	5.3327	4.2076	2.8208	2.1787	1.0970	6.8102	7.3618	7.2869	5.4492	4.4966	2.5721	3.1573	3.0827	2.5255	1.7704	1.7691

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	125.304	C1	C2	H10	116.119
C2	C1	H7	111.567	C2	C1	H8	111.318
C2	C1	H9	111.328	C2	C3	C4	125.402
C2	C3	H11	118.663	C3	C2	H10	118.577
C3	C4	C5	113.129	C3	C4	H12	109.521
C3	C4	H13	109.736	C4	C3	H11	115.933
C4	C5	C6	112.931	C4	C5	H14	108.905
C4	C5	H15	109.185	C5	C4	H12	108.417
C5	C4	H13	109.515	C5	C6	H16	111.419
C5	C6	H17	111.219	C5	C6	H18	111.217
C6	C5	H14	109.934	C6	C5	H15	109.576
H7	C1	H8	107.935	H7	C1	H9	107.952
H8	C1	H9	106.517	H12	C4	H13	106.287
H14	C5	H15	106.075	H16	C6	H17	107.638
H16	C6	H18	107.673	H17	C6	H18	107.483

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.555
2	C	-0.125
3	C	-0.113
4	C	-0.352
5	C	-0.305
6	C	-0.509
7	H	0.174
8	H	0.176
9	H	0.176
10	H	0.145
11	H	0.142
12	H	0.163
13	H	0.161
14	H	0.166
15	H	0.158
16	H	0.168
17	H	0.165
18	H	0.164

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

	x	y	z	Total
	0.022	0.036	-0.045	0.062
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.291	-0.026	-0.653
y	-0.026	-39.165	1.211
z	-0.653	1.211	-39.397

Traceless
	x	y	z
x	0.990	-0.026	-0.653
y	-0.026	-0.322	1.211
z	-0.653	1.211	-0.669

Polar
3z²-r²	-1.338
x²-y²	0.875
xy	-0.026
xz	-0.653
yz	1.211

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

	x	y	z
x	13.199	-0.225	-0.947
y	-0.225	8.207	0.708
z	-0.947	0.708	7.960

<r²> (average value of r²) Å²

<r²>	295.860
(<r²>)^1/2	17.201

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

using model chemistry: B3PW91/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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