CCCBDB calculation results Page

using model chemistry: B3LYP/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 B3LYP/6-31G**

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-235.871487
Energy at 298.15K	-235.883674
HF Energy	-235.871487
Nuclear repulsion energy	225.886823

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 B3LYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	3011	58.73
2	A	3121	2998	19.26
3	A	3111	2989	4.47
4	A	3111	2989	40.67
5	A	3106	2984	56.79
6	A	3074	2953	27.96
7	A	3072	2951	22.03
8	A	3051	2932	10.38
9	A	3037	2918	36.11
10	A	3030	2912	27.14
11	A	3025	2907	39.36
12	A	3003	2886	28.55
13	A	1756	1687	0.48
14	A	1524	1464	3.28
15	A	1514	1454	4.80
16	A	1508	1448	1.06
17	A	1507	1447	6.83
18	A	1493	1435	4.30
19	A	1492	1434	2.22
20	A	1428	1372	0.61
21	A	1426	1371	1.82
22	A	1396	1342	1.27
23	A	1353	1300	0.82
24	A	1343	1290	0.43
25	A	1324	1272	0.07
26	A	1298	1247	9.99
27	A	1260	1210	0.54
28	A	1183	1137	0.04
29	A	1117	1073	0.57
30	A	1093	1050	1.37
31	A	1071	1029	0.29
32	A	1057	1016	7.20
33	A	1034	994	2.81
34	A	1011	972	23.58
35	A	930	894	4.43
36	A	902	867	2.25
37	A	876	842	0.38
38	A	780	750	0.59
39	A	748	719	2.35
40	A	532	511	0.14
41	A	387	371	1.08
42	A	311	299	0.73
43	A	285	274	1.26
44	A	247	238	0.05
45	A	209	201	0.70
46	A	143	138	0.25
47	A	97	93	0.04
48	A	77	74	0.19

Unscaled Zero Point Vibrational Energy (zpe) 36293.6 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 34870.9 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 B3LYP/6-31G**

A	B	C
0.49895	0.03992	0.03944

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.191	0.217	-0.158
C2	1.808	-0.363	-0.223
C3	0.745	0.099	0.441
C4	-0.643	-0.475	0.371
C5	-1.687	0.522	-0.168
C6	-3.106	-0.052	-0.192
H7	3.231	1.088	0.505
H8	3.917	-0.520	0.209
H9	3.540	0.531	-1.150
H10	1.683	-1.235	-0.868
H11	0.868	0.973	1.084
H12	-0.959	-0.798	1.375
H13	-0.640	-1.377	-0.256
H14	-1.393	0.833	-1.178
H15	-1.668	1.431	0.448
H16	-3.826	0.677	-0.579
H17	-3.163	-0.944	-0.826
H18	-3.434	-0.342	0.813

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5017	2.5213	3.9324	4.8875	6.3033	1.0943	1.0976	1.0976	2.2110	2.7405	4.5391	4.1509	4.7362	5.0449	7.0445	6.4939	6.7192
C2	1.5017		1.3353	2.5245	3.6050	4.9238	2.1587	2.1585	2.1584	1.0916	2.0918	3.2244	2.6497	3.5473	3.9682	5.7394	5.0406	5.3431
C3	2.5213	1.3353		1.5040	2.5420	3.9056	2.6767	3.2400	3.2450	2.0903	1.0924	2.1401	2.1403	2.7798	2.7560	4.7183	4.2383	4.2184
C4	3.9324	2.5245	1.5040		1.5403	2.5615	4.1804	4.5631	4.5636	2.7422	2.2117	1.1008	1.0978	2.1613	2.1654	3.5151	2.8284	2.8285
C5	4.8875	3.6050	2.5420	1.5403		1.5312	4.9962	5.7119	5.3183	3.8634	2.8807	2.1567	2.1694	1.0972	1.0983	2.1835	2.1819	2.1818
C6	6.3033	4.9238	3.9056	2.5615	1.5312		6.4769	7.0498	6.7402	4.9787	4.2982	2.7608	2.8000	2.1662	2.1627	1.0948	1.0960	1.0960
H7	1.0943	2.1587	2.6767	4.1804	4.9962	6.4769		1.7728	1.7730	3.1105	2.4361	4.6768	4.6519	4.9273	4.9118	7.1516	6.8401	6.8239
H8	1.0976	2.1585	3.2400	4.5631	5.7119	7.0498	1.7728		1.7587	2.5807	3.5058	5.0207	4.6597	5.6518	5.9205	7.8738	7.1673	7.3775
H9	1.0976	2.1584	3.2450	4.5636	5.3183	6.7402	1.7730	1.7587		2.5781	3.5109	5.3274	4.6809	4.9419	5.5215	7.3892	6.8709	7.2974
H10	2.2110	1.0916	2.0903	2.7422	3.8634	4.9787	3.1105	2.5807	2.5781		3.0572	3.4922	2.4060	3.7185	4.4790	5.8375	4.8543	5.4590
H11	2.7405	2.0918	1.0924	2.2117	2.8807	4.2982	2.4361	3.5058	3.5109	3.0572		2.5612	3.0971	3.2012	2.6544	4.9885	4.8552	4.5066
H12	4.5391	3.2244	2.1401	1.1008	2.1567	2.7608	4.6768	5.0207	5.3274	3.4922	2.5612		1.7595	3.0603	2.5160	3.7697	3.1182	2.5787
H13	4.1509	2.6497	2.1403	1.0978	2.1694	2.8000	4.6519	4.6597	4.6809	2.4060	3.0971	1.7595		2.5096	3.0714	3.8036	2.6222	3.1654
H14	4.7362	3.5473	2.7798	2.1613	1.0972	2.1662	4.9273	5.6518	4.9419	3.7185	3.2012	3.0603	2.5096		1.7542	2.5105	2.5329	3.0841
H15	5.0449	3.9682	2.7560	2.1654	1.0983	2.1627	4.9118	5.9205	5.5215	4.4790	2.6544	2.5160	3.0714	1.7542		2.5058	3.0819	2.5286
H16	7.0445	5.7394	4.7183	3.5151	2.1835	1.0948	7.1516	7.8738	7.3892	5.8375	4.9885	3.7697	3.8036	2.5105	2.5058		1.7684	1.7688
H17	6.4939	5.0406	4.2383	2.8284	2.1819	1.0960	6.8401	7.1673	6.8709	4.8543	4.8552	3.1182	2.6222	2.5329	3.0819	1.7684		1.7675
H18	6.7192	5.3431	4.2184	2.8285	2.1818	1.0960	6.8239	7.3775	7.2974	5.4590	4.5066	2.5787	3.1654	3.0841	2.5286	1.7688	1.7675

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	125.322	C1	C2	H10	116.098
C2	C1	H7	111.552	C2	C1	H8	111.332
C2	C1	H9	111.326	C2	C3	C4	125.420
C2	C3	H11	118.657	C3	C2	H10	118.579
C3	C4	C5	113.225	C3	C4	H12	109.518
C3	C4	H13	109.712	C4	C3	H11	115.918
C4	C5	C6	113.008	C4	C5	H14	108.901
C4	C5	H15	109.154	C5	C4	H12	108.339
C5	C4	H13	109.495	C5	C6	H16	111.421
C5	C6	H17	111.217	C5	C6	H18	111.211
C6	C5	H14	109.905	C6	C5	H15	109.563
H7	C1	H8	107.951	H7	C1	H9	107.971
H8	C1	H9	106.484	H12	C4	H13	106.310
H14	C5	H15	106.070	H16	C6	H17	107.646
H16	C6	H18	107.680	H17	C6	H18	107.473

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.351
2	C	-0.063
3	C	-0.052
4	C	-0.203
5	C	-0.171
6	C	-0.318
7	H	0.107
8	H	0.113
9	H	0.113
10	H	0.072
11	H	0.069
12	H	0.097
13	H	0.091
14	H	0.099
15	H	0.092
16	H	0.101
17	H	0.102
18	H	0.102

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

	x	y	z	Total
	0.029	0.034	-0.043	0.062
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.623	-0.013	-0.605
y	-0.013	-39.561	1.084
z	-0.605	1.084	-39.665

Traceless
	x	y	z
x	0.990	-0.013	-0.605
y	-0.013	-0.416	1.084
z	-0.605	1.084	-0.573

Polar
3z²-r²	-1.147
x²-y²	0.937
xy	-0.013
xz	-0.605
yz	1.084

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

	x	y	z
x	13.367	-0.208	-0.946
y	-0.208	8.268	0.712
z	-0.946	0.712	8.084

<r²> (average value of r²) Å²

<r²>	297.083
(<r²>)^1/2	17.236

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

using model chemistry: B3LYP/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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