CCCBDB calculation results Page

using model chemistry: B1B95/6-311G*

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 B1B95/6-311G*

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-235.747681
Energy at 298.15K	-235.759871
HF Energy	-235.747681
Nuclear repulsion energy	227.351276

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3016	69.52
2	A	3131	3002	38.12
3	A	3130	3001	36.54
4	A	3128	2998	4.78
5	A	3125	2995	58.30
6	A	3098	2970	27.43
7	A	3093	2965	18.89
8	A	3071	2944	10.06
9	A	3054	2927	44.91
10	A	3052	2926	28.24
11	A	3046	2920	41.97
12	A	3027	2902	28.03
13	A	1773	1700	0.56
14	A	1525	1462	8.78
15	A	1517	1454	7.67
16	A	1512	1450	13.02
17	A	1508	1446	1.18
18	A	1498	1436	8.30
19	A	1491	1429	2.48
20	A	1427	1368	2.48
21	A	1424	1365	4.11
22	A	1398	1340	0.62
23	A	1354	1298	1.20
24	A	1347	1292	0.57
25	A	1329	1274	0.04
26	A	1296	1242	3.71
27	A	1260	1208	0.34
28	A	1188	1139	0.05
29	A	1124	1078	1.12
30	A	1111	1065	2.68
31	A	1072	1028	1.76
32	A	1071	1027	1.43
33	A	1050	1007	6.76
34	A	1007	966	37.66
35	A	935	896	6.07
36	A	911	873	2.53
37	A	878	841	0.28
38	A	782	750	0.49
39	A	742	711	2.79
40	A	530	508	0.14
41	A	389	373	1.37
42	A	307	294	0.87
43	A	284	272	1.76
44	A	242	232	0.05
45	A	206	198	0.71
46	A	142	136	0.31
47	A	96	92	0.05
48	A	77	74	0.24

Unscaled Zero Point Vibrational Energy (zpe) 36452.7 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 34943.6 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 B1B95/6-311G*

A	B	C
0.50522	0.04052	0.04001

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.169	0.213	-0.158
C2	1.795	-0.365	-0.215
C3	0.737	0.107	0.432
C4	-0.641	-0.466	0.371
C5	-1.675	0.518	-0.171
C6	-3.081	-0.057	-0.189
H7	3.207	1.094	0.484
H8	3.890	-0.514	0.226
H9	3.520	0.505	-1.151
H10	1.670	-1.249	-0.840
H11	0.859	0.992	1.056
H12	-0.951	-0.780	1.375
H13	-0.638	-1.371	-0.244
H14	-1.381	0.822	-1.179
H15	-1.658	1.430	0.435
H16	-3.804	0.660	-0.581
H17	-3.135	-0.951	-0.813
H18	-3.407	-0.339	0.814

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4914	2.5047	3.9058	4.8535	6.2557	1.0903	1.0932	1.0931	2.2017	2.7234	4.5069	4.1238	4.7028	5.0129	6.9998	6.4441	6.6700
C2	1.4914		1.3275	2.5078	3.5813	4.8860	2.1473	2.1462	2.1466	1.0889	2.0823	3.2009	2.6327	3.5254	3.9457	5.7039	5.0010	5.3031
C3	2.5047	1.3275		1.4934	2.5199	3.8715	2.6606	3.2207	3.2265	2.0799	1.0898	2.1276	2.1284	2.7554	2.7355	4.6849	4.2028	4.1852
C4	3.9058	2.5078	1.4934		1.5273	2.5369	4.1537	4.5339	4.5359	2.7238	2.2010	1.0967	1.0941	2.1475	2.1520	3.4898	2.8037	2.8041
C5	4.8535	3.5813	2.5199	1.5273		1.5192	4.9594	5.6742	5.2869	3.8417	2.8552	2.1448	2.1565	1.0933	1.0944	2.1724	2.1692	2.1690
C6	6.2557	4.8860	3.8715	2.5369	1.5192		6.4279	6.9986	6.6944	4.9411	4.2633	2.7398	2.7746	2.1545	2.1505	1.0908	1.0920	1.0921
H7	1.0903	2.1473	2.6606	4.1537	4.9594	6.4279		1.7652	1.7654	3.0985	2.4192	4.6474	4.6245	4.8878	4.8769	7.1045	6.7890	6.7756
H8	1.0932	2.1462	3.2207	4.5339	5.6742	6.9986	1.7652		1.7517	2.5702	3.4850	4.9835	4.6325	5.6166	5.8823	7.8249	7.1155	7.3231
H9	1.0931	2.1466	3.2265	4.5359	5.2869	6.6944	1.7654	1.7517		2.5678	3.4917	5.2940	4.6507	4.9116	5.4939	7.3478	6.8211	7.2496
H10	2.2017	1.0889	2.0799	2.7238	3.8417	4.9411	3.0985	2.5702	2.5678		3.0451	3.4638	2.3866	3.7030	4.4577	5.8028	4.8143	5.4163
H11	2.7234	2.0823	1.0898	2.2010	2.8552	4.2633	2.4192	3.4850	3.4917	3.0451		2.5529	3.0843	3.1693	2.6291	4.9530	4.8193	4.4753
H12	4.5069	3.2009	2.1276	1.0967	2.1448	2.7398	4.6474	4.9835	5.2940	3.4638	2.5529		1.7519	3.0458	2.5029	3.7464	3.0966	2.5572
H13	4.1238	2.6327	2.1284	1.0941	2.1565	2.7746	4.6245	4.6325	4.6507	2.3866	3.0843	1.7519		2.4975	3.0566	3.7766	2.5956	3.1387
H14	4.7028	3.5254	2.7554	2.1475	1.0933	2.1545	4.8878	5.6166	4.9116	3.7030	3.1693	3.0458	2.4975		1.7466	2.5008	2.5214	3.0700
H15	5.0129	3.9457	2.7355	2.1520	1.0944	2.1505	4.8769	5.8823	5.4939	4.4577	2.6291	2.5029	3.0566	1.7466		2.4957	3.0676	2.5161
H16	6.9998	5.7039	4.6849	3.4898	2.1724	1.0908	7.1045	7.8249	7.3478	5.8028	4.9530	3.7464	3.7766	2.5008	2.4957		1.7605	1.7609
H17	6.4441	5.0010	4.2028	2.8037	2.1692	1.0920	6.7890	7.1155	6.8211	4.8143	4.8193	3.0966	2.5956	2.5214	3.0676	1.7605		1.7598
H18	6.6700	5.3031	4.1852	2.8041	2.1690	1.0921	6.7756	7.3231	7.2496	5.4163	4.4753	2.5572	3.1387	3.0700	2.5161	1.7609	1.7598

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	125.276	C1	C2	H10	116.263
C2	C1	H7	111.609	C2	C1	H8	111.340
C2	C1	H9	111.376	C2	C3	C4	125.391
C2	C3	H11	118.616	C3	C2	H10	118.461
C3	C4	C5	113.060	C3	C4	H12	109.502
C3	C4	H13	109.727	C4	C3	H11	115.990
C4	C5	C6	112.760	C4	C5	H14	108.938
C4	C5	H15	109.230	C5	C4	H12	108.527
C5	C4	H13	109.595	C5	C6	H16	111.633
C5	C6	H17	111.294	C5	C6	H18	111.274
C6	C5	H14	110.053	C6	C5	H15	109.671
H7	C1	H8	107.886	H7	C1	H9	107.907
H8	C1	H9	106.492	H12	C4	H13	106.192
H14	C5	H15	105.957	H16	C6	H17	107.514
H16	C6	H18	107.546	H17	C6	H18	107.365

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.681
2	C	-0.176
3	C	-0.167
4	C	-0.476
5	C	-0.430
6	C	-0.648
7	H	0.221
8	H	0.225
9	H	0.225
10	H	0.191
11	H	0.190
12	H	0.222
13	H	0.217
14	H	0.221
15	H	0.213
16	H	0.220
17	H	0.216
18	H	0.216

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

	x	y	z	Total
	0.039	0.039	-0.048	0.074
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.196	-0.105	-0.684
y	-0.105	-39.909	1.356
z	-0.684	1.356	-40.080

Traceless
	x	y	z
x	0.798	-0.105	-0.684
y	-0.105	-0.271	1.356
z	-0.684	1.356	-0.527

Polar
3z²-r²	-1.055
x²-y²	0.713
xy	-0.105
xz	-0.684
yz	1.356

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

	x	y	z
x	13.911	-0.213	-0.898
y	-0.213	8.817	0.602
z	-0.898	0.602	8.529

<r²> (average value of r²) Å²

<r²>	293.508
(<r²>)^1/2	17.132

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

using model chemistry: B1B95/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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