CCCBDB calculation results Page

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

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

Geometric Data calculated at LSDA/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at LSDA/6-31G*

	hartrees
Energy at 0K	-234.518094
Energy at 298.15K	-234.530170
HF Energy	-234.518094
Nuclear repulsion energy	227.361415

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3074	3017	23.01
2	A	3073	3016	31.24
3	A	3060	3002	34.30
4	A	3057	3000	9.04
5	A	3049	2992	17.49
6	A	3031	2974	13.21
7	A	3019	2962	16.73
8	A	2990	2934	13.67
9	A	2983	2927	27.86
10	A	2972	2917	19.38
11	A	2970	2915	25.38
12	A	2936	2881	23.41
13	A	1749	1716	0.44
14	A	1470	1442	8.74
15	A	1457	1430	8.84
16	A	1453	1426	10.93
17	A	1452	1425	3.99
18	A	1437	1410	8.79
19	A	1432	1406	2.56
20	A	1376	1350	6.23
21	A	1375	1349	3.94
22	A	1352	1327	1.16
23	A	1298	1274	1.21
24	A	1289	1265	0.72
25	A	1273	1249	0.02
26	A	1242	1219	2.77
27	A	1212	1189	0.36
28	A	1161	1139	0.06
29	A	1114	1093	4.44
30	A	1100	1080	2.40
31	A	1073	1052	0.20
32	A	1028	1009	0.48
33	A	1023	1004	10.24
34	A	966	948	27.53
35	A	917	900	12.16
36	A	894	877	2.48
37	A	852	836	0.92
38	A	758	744	1.03
39	A	731	718	4.41
40	A	521	511	0.21
41	A	386	379	1.25
42	A	303	298	0.82
43	A	282	277	1.67
44	A	247	243	0.12
45	A	220	215	1.14
46	A	140	138	0.32
47	A	102	101	0.07
48	A	77	75	0.33

Unscaled Zero Point Vibrational Energy (zpe) 35487.9 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 34824.3 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/6-31G*

A	B	C
0.50318	0.04080	0.04026

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

Geometric Data calculated at LSDA/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.157	0.207	-0.159
C2	1.795	-0.376	-0.203
C3	0.727	0.121	0.425
C4	-0.640	-0.451	0.374
C5	-1.671	0.516	-0.185
C6	-3.066	-0.065	-0.184
H7	3.181	1.124	0.455
H8	3.893	-0.503	0.264
H9	3.525	0.465	-1.170
H10	1.666	-1.295	-0.797
H11	0.849	1.044	1.017
H12	-0.967	-0.751	1.393
H13	-0.636	-1.380	-0.231
H14	-1.373	0.804	-1.211
H15	-1.648	1.452	0.408
H16	-3.810	0.642	-0.588
H17	-3.113	-0.985	-0.793
H18	-3.382	-0.335	0.840

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4816	2.5003	3.8904	4.8375	6.2284	1.1038	1.1065	1.1064	2.2101	2.7222	4.5088	4.1119	4.6882	4.9956	6.9932	6.4139	6.6366
C2	1.4816		1.3351	2.5042	3.5792	4.8711	2.1457	2.1524	2.1524	1.1021	2.0979	3.2119	2.6306	3.5278	3.9459	5.7099	4.9815	5.2815
C3	2.5003	1.3351		1.4832	2.5052	3.8455	2.6517	3.2309	3.2385	2.0932	1.1035	2.1373	2.1311	2.7476	2.7221	4.6773	4.1778	4.1549
C4	3.8904	2.5042	1.4832		1.5194	2.5183	4.1346	4.5349	4.5354	2.7212	2.2062	1.1114	1.1087	2.1498	2.1532	3.4877	2.7860	2.7833
C5	4.8375	3.5792	2.5052	1.5194		1.5107	4.9320	5.6740	5.2883	3.8458	2.8411	2.1425	2.1606	1.1067	1.1081	2.1801	2.1687	2.1685
C6	6.2284	4.8711	3.8455	2.5183	1.5107		6.3911	6.9866	6.6847	4.9277	4.2418	2.7132	2.7636	2.1623	2.1583	1.1031	1.1051	1.1053
H7	1.1038	2.1457	2.6517	4.1346	4.9320	6.3911		1.7862	1.7865	3.1170	2.4008	4.6483	4.6167	4.8598	4.8407	7.0848	6.7551	6.7346
H8	1.1065	2.1524	3.2309	4.5349	5.6740	6.9866	1.7862		1.7684	2.5905	3.4969	4.9954	4.6393	5.6221	5.8773	7.8336	7.1018	7.2995
H9	1.1064	2.1524	3.2385	4.5354	5.2883	6.6847	1.7865	1.7684		2.5863	3.5040	5.3123	4.6471	4.9093	5.4972	7.3595	6.8051	7.2375
H10	2.2101	1.1021	2.0932	2.7212	3.8458	4.9277	3.1170	2.5905	2.5863		3.0712	3.4679	2.3723	3.7161	4.4700	5.8123	4.7897	5.3934
H11	2.7222	2.0979	1.1035	2.2062	2.8411	4.2418	2.4008	3.4969	3.5040	3.0712		2.5811	3.1048	3.1554	2.6019	4.9435	4.8054	4.4532
H12	4.5088	3.2119	2.1373	1.1114	2.1425	2.7132	4.6483	4.9954	5.3123	3.4679	2.5811		1.7726	3.0598	2.5074	3.7346	3.0722	2.5121
H13	4.1119	2.6306	2.1311	1.1087	2.1606	2.7636	4.6167	4.6393	4.6471	2.3723	3.1048	1.7726		2.5044	3.0744	3.7804	2.5709	3.1276
H14	4.6882	3.5278	2.7476	2.1498	1.1067	2.1623	4.8598	5.6221	4.9093	3.7161	3.1554	3.0598	2.5044		1.7656	2.5205	2.5307	3.0889
H15	4.9956	3.9459	2.7221	2.1532	1.1081	2.1583	4.8407	5.8773	5.4972	4.4700	2.6019	2.5074	3.0744	1.7656		2.5139	3.0867	2.5268
H16	6.9932	5.7099	4.6773	3.4877	2.1801	1.1031	7.0848	7.8336	7.3595	5.8123	4.9435	3.7346	3.7804	2.5205	2.5139		1.7821	1.7828
H17	6.4139	4.9815	4.1778	2.7860	2.1687	1.1051	6.7551	7.1018	6.8051	4.7897	4.8054	3.0722	2.5709	2.5307	3.0867	1.7821		1.7784
H18	6.6366	5.2815	4.1549	2.7833	2.1685	1.1053	6.7346	7.2995	7.2375	5.3934	4.4532	2.5121	3.1276	3.0889	2.5268	1.7828	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	125.086	C1	C2	H10	116.851
C2	C1	H7	111.350	C2	C1	H8	111.723
C2	C1	H9	111.730	C2	C3	C4	125.305
C2	C3	H11	118.391	C3	C2	H10	118.062
C3	C4	C5	113.095	C3	C4	H12	110.101
C3	C4	H13	109.771	C4	C3	H11	116.293
C4	C5	C6	112.422	C4	C5	H14	108.885
C4	C5	H15	109.066	C5	C4	H12	108.052
C5	C4	H13	109.602	C5	C6	H16	112.103
C5	C6	H17	111.064	C5	C6	H18	111.033
C6	C5	H14	110.454	C6	C5	H15	110.059
H7	C1	H8	107.828	H7	C1	H9	107.858
H8	C1	H9	106.092	H12	C4	H13	105.959
H14	C5	H15	105.723	H16	C6	H17	107.615
H16	C6	H18	107.665	H17	C6	H18	107.140

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.594
2	C	-0.101
3	C	-0.089
4	C	-0.365
5	C	-0.307
6	C	-0.533
7	H	0.179
8	H	0.186
9	H	0.185
10	H	0.136
11	H	0.130
12	H	0.165
13	H	0.159
14	H	0.169
15	H	0.161
16	H	0.174
17	H	0.172
18	H	0.171

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

	x	y	z	Total
	0.050	0.037	-0.058	0.086
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.008	-0.027	-0.667
y	-0.027	-39.304	1.126
z	-0.667	1.126	-39.696

Traceless
	x	y	z
x	1.492	-0.027	-0.667
y	-0.027	-0.451	1.126
z	-0.667	1.126	-1.040

Polar
3z²-r²	-2.081
x²-y²	1.295
xy	-0.027
xz	-0.667
yz	1.126

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

	x	y	z
x	13.717	-0.185	-0.923
y	-0.185	8.514	0.716
z	-0.923	0.716	8.080

<r²> (average value of r²) Å²

<r²>	291.641
(<r²>)^1/2	17.078

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

using model chemistry: LSDA/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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