CCCBDB calculation results Page

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

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

	hartrees
Energy at 0K	-234.541726
Energy at 298.15K	-234.553791
HF Energy	-234.541726
Nuclear repulsion energy	227.197379

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 LSDA/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3067	3021	31.67
2	A	3067	3021	23.71
3	A	3051	3006	36.69
4	A	3051	3005	8.33
5	A	3042	2997	16.93
6	A	3028	2983	9.33
7	A	3012	2967	17.24
8	A	2984	2939	10.86
9	A	2972	2928	37.47
10	A	2965	2920	23.65
11	A	2963	2919	27.63
12	A	2932	2888	23.51
13	A	1729	1703	0.48
14	A	1440	1418	13.03
15	A	1430	1409	11.24
16	A	1425	1404	3.97
17	A	1424	1402	16.15
18	A	1409	1388	9.80
19	A	1406	1385	4.34
20	A	1353	1332	13.14
21	A	1351	1330	1.95
22	A	1332	1312	1.47
23	A	1280	1261	1.18
24	A	1272	1253	1.07
25	A	1256	1237	0.05
26	A	1225	1207	1.04
27	A	1195	1177	0.14
28	A	1147	1129	0.08
29	A	1104	1088	7.13
30	A	1089	1073	1.19
31	A	1064	1048	0.30
32	A	1015	1000	0.20
33	A	1012	996	9.71
34	A	950	936	43.82
35	A	908	894	13.27
36	A	885	872	2.03
37	A	845	832	0.74
38	A	755	744	0.72
39	A	724	713	3.76
40	A	520	512	0.16
41	A	385	380	1.55
42	A	303	299	1.04
43	A	282	278	2.13
44	A	244	240	0.10
45	A	216	212	1.35
46	A	141	139	0.37
47	A	102	100	0.13
48	A	78	77	0.47

Unscaled Zero Point Vibrational Energy (zpe) 35213.9 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 34685.7 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 LSDA/6-31+G**

A	B	C
0.50557	0.04067	0.04013

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.163	0.203	-0.158
C2	1.799	-0.377	-0.199
C3	0.727	0.130	0.420
C4	-0.640	-0.444	0.376
C5	-1.676	0.513	-0.191
C6	-3.070	-0.070	-0.180
H7	3.188	1.127	0.444
H8	3.893	-0.505	0.274
H9	3.532	0.447	-1.171
H10	1.668	-1.302	-0.784
H11	0.851	1.058	1.003
H12	-0.962	-0.734	1.399
H13	-0.633	-1.379	-0.219
H14	-1.381	0.790	-1.221
H15	-1.654	1.455	0.392
H16	-3.816	0.630	-0.592
H17	-3.118	-0.998	-0.778
H18	-3.385	-0.327	0.848

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4822	2.5043	3.8945	4.8487	6.2393	1.1035	1.1057	1.1057	2.2113	2.7253	4.5070	4.1126	4.7034	5.0073	7.0055	6.4243	6.6462
C2	1.4822		1.3374	2.5072	3.5871	4.8794	2.1457	2.1510	2.1512	1.1024	2.0987	3.2099	2.6306	3.5384	3.9534	5.7184	4.9897	5.2894
C3	2.5043	1.3374		1.4836	2.5088	3.8499	2.6555	3.2326	3.2405	2.0937	1.1037	2.1347	2.1295	2.7519	2.7253	4.6815	4.1819	4.1600
C4	3.8945	2.5072	1.4836		1.5195	2.5208	4.1388	4.5353	4.5385	2.7220	2.2076	1.1109	1.1086	2.1496	2.1527	3.4896	2.7884	2.7879
C5	4.8487	3.5871	2.5088	1.5195		1.5116	4.9436	5.6807	5.3000	3.8507	2.8472	2.1428	2.1609	1.1067	1.1079	2.1809	2.1695	2.1695
C6	6.2393	4.8794	3.8499	2.5208	1.5116		6.4026	6.9924	6.6968	4.9333	4.2484	2.7168	2.7674	2.1625	2.1584	1.1027	1.1049	1.1050
H7	1.1035	2.1457	2.6555	4.1388	4.9436	6.4026		1.7862	1.7864	3.1174	2.4044	4.6470	4.6175	4.8751	4.8536	7.0981	6.7656	6.7446
H8	1.1057	2.1510	3.2326	4.5353	5.6807	6.9924	1.7862		1.7686	2.5897	3.4978	4.9889	4.6362	5.6335	5.8849	7.8409	7.1068	7.3036
H9	1.1057	2.1512	3.2405	4.5385	5.3000	6.6968	1.7864	1.7686		2.5855	3.5062	5.3100	4.6464	4.9257	5.5098	7.3735	6.8166	7.2478
H10	2.2113	1.1024	2.0937	2.7220	3.8507	4.9333	3.1174	2.5897	2.5855		3.0713	3.4644	2.3703	3.7237	4.4744	5.8178	4.7955	5.3991
H11	2.7253	2.0987	1.1037	2.2076	2.8472	4.2484	2.4044	3.4978	3.5062	3.0713		2.5793	3.1044	3.1625	2.6087	4.9507	4.8113	4.4597
H12	4.5070	3.2099	2.1347	1.1109	2.1428	2.7168	4.6470	4.9889	5.3100	3.4644	2.5793		1.7729	3.0597	2.5070	3.7381	3.0750	2.5188
H13	4.1126	2.6306	2.1295	1.1086	2.1609	2.7674	4.6175	4.6362	4.6464	2.3703	3.1044	1.7729		2.5037	3.0741	3.7829	2.5753	3.1341
H14	4.7034	3.5384	2.7519	2.1496	1.1067	2.1625	4.8751	5.6335	4.9257	3.7237	3.1625	3.0597	2.5037		1.7659	2.5199	2.5315	3.0892
H15	5.0073	3.9534	2.7253	2.1527	1.1079	2.1584	4.8536	5.8849	5.5098	4.4744	2.6087	2.5070	3.0741	1.7659		2.5148	3.0867	2.5261
H16	7.0055	5.7184	4.6815	3.4896	2.1809	1.1027	7.0981	7.8409	7.3735	5.8178	4.9507	3.7381	3.7829	2.5199	2.5148		1.7812	1.7818
H17	6.4243	4.9897	4.1819	2.7884	2.1695	1.1049	6.7656	7.1068	6.8166	4.7955	4.8113	3.0750	2.5753	2.5315	3.0867	1.7812		1.7784
H18	6.6462	5.2894	4.1600	2.7879	2.1695	1.1050	6.7446	7.3036	7.2478	5.3991	4.4597	2.5188	3.1341	3.0892	2.5261	1.7818	1.7784

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	125.215	C1	C2	H10	116.884
C2	C1	H7	111.321	C2	C1	H8	111.609
C2	C1	H9	111.626	C2	C3	C4	125.361
C2	C3	H11	118.264	C3	C2	H10	117.900
C3	C4	C5	113.308	C3	C4	H12	109.895
C3	C4	H13	109.627	C4	C3	H11	116.369
C4	C5	C6	112.537	C4	C5	H14	108.855
C4	C5	H15	109.029	C5	C4	H12	108.092
C5	C4	H13	109.623	C5	C6	H16	112.116
C5	C6	H17	111.072	C5	C6	H18	111.060
C6	C5	H14	110.408	C6	C5	H15	110.016
H7	C1	H8	107.906	H7	C1	H9	107.923
H8	C1	H9	106.213	H12	C4	H13	106.029
H14	C5	H15	105.759	H16	C6	H17	107.578
H16	C6	H18	107.621	H17	C6	H18	107.169

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.827
2	C	0.026
3	C	0.156
4	C	-0.545
5	C	-0.240
6	C	-0.702
7	H	0.185
8	H	0.194
9	H	0.194
10	H	0.146
11	H	0.137
12	H	0.183
13	H	0.169
14	H	0.190
15	H	0.180
16	H	0.185
17	H	0.185
18	H	0.183

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

	x	y	z	Total
	0.043	0.039	-0.065	0.088
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.073	-0.133	-0.699
y	-0.133	-40.540	1.310
z	-0.699	1.310	-40.960

Traceless
	x	y	z
x	1.677	-0.133	-0.699
y	-0.133	-0.523	1.310
z	-0.699	1.310	-1.154

Polar
3z²-r²	-2.309
x²-y²	1.467
xy	-0.133
xz	-0.699
yz	1.310

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

	x	y	z
x	15.361	-0.216	-0.831
y	-0.216	9.964	0.393
z	-0.831	0.393	9.559

<r²> (average value of r²) Å²

<r²>	293.123
(<r²>)^1/2	17.121

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

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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