CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-235.854341
Energy at 298.15K	-235.866529
HF Energy	-235.854341
Nuclear repulsion energy	225.791866

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3004	61.86
2	A	3122	2991	20.18
3	A	3112	2981	5.42
4	A	3111	2981	42.39
5	A	3106	2976	60.24
6	A	3074	2945	29.44
7	A	3072	2943	21.91
8	A	3052	2924	13.18
9	A	3041	2913	34.59
10	A	3032	2905	28.04
11	A	3029	2901	40.23
12	A	3005	2879	29.75
13	A	1759	1685	0.47
14	A	1539	1475	3.62
15	A	1529	1465	5.14
16	A	1524	1460	6.59
17	A	1523	1459	1.54
18	A	1510	1447	4.66
19	A	1509	1445	2.11
20	A	1443	1382	1.57
21	A	1440	1379	1.06
22	A	1407	1348	1.18
23	A	1363	1306	0.76
24	A	1351	1294	0.46
25	A	1333	1277	0.08
26	A	1308	1253	10.43
27	A	1268	1215	0.54
28	A	1190	1140	0.03
29	A	1123	1076	0.66
30	A	1097	1051	0.85
31	A	1079	1034	0.25
32	A	1062	1018	7.86
33	A	1038	995	2.38
34	A	1014	971	24.00
35	A	936	897	4.18
36	A	906	868	2.25
37	A	881	844	0.39
38	A	782	749	0.57
39	A	751	720	2.27
40	A	534	511	0.14
41	A	387	371	1.09
42	A	311	298	0.72
43	A	286	274	1.21
44	A	249	238	0.05
45	A	213	204	0.71
46	A	145	139	0.25
47	A	94	90	0.07
48	A	78	75	0.17

Unscaled Zero Point Vibrational Energy (zpe) 36425.3 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 34895.5 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 B3LYPultrafine/6-31G*

A	B	C
0.49738	0.03991	0.03943

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.191	0.220	-0.158
C2	1.808	-0.362	-0.225
C3	0.745	0.094	0.443
C4	-0.644	-0.479	0.369
C5	-1.686	0.523	-0.166
C6	-3.106	-0.050	-0.193
H7	3.231	1.085	0.513
H8	3.919	-0.521	0.202
H9	3.538	0.542	-1.149
H10	1.683	-1.230	-0.877
H11	0.868	0.964	1.094
H12	-0.962	-0.806	1.372
H13	-0.642	-1.377	-0.263
H14	-1.391	0.838	-1.175
H15	-1.667	1.429	0.455
H16	-3.825	0.683	-0.576
H17	-3.163	-0.939	-0.833
H18	-3.434	-0.345	0.812

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5026	2.5224	3.9343	4.8868	6.3039	1.0955	1.0987	1.0987	2.2116	2.7422	4.5433	4.1537	4.7346	5.0439	7.0447	6.4949	6.7201
C2	1.5026		1.3358	2.5256	3.6043	4.9242	2.1598	2.1602	2.1601	1.0921	2.0930	3.2276	2.6516	3.5459	3.9678	5.7400	5.0413	5.3436
C3	2.5224	1.3358		1.5046	2.5422	3.9062	2.6774	3.2424	3.2462	2.0918	1.0930	2.1416	2.1417	2.7809	2.7565	4.7195	4.2393	4.2184
C4	3.9343	2.5256	1.5046		1.5409	2.5618	4.1816	4.5667	4.5651	2.7448	2.2121	1.1016	1.0986	2.1626	2.1667	3.5163	2.8291	2.8282
C5	4.8868	3.6043	2.5422	1.5409		1.5319	4.9954	5.7133	5.3158	3.8637	2.8811	2.1576	2.1703	1.0980	1.0991	2.1846	2.1829	2.1830
C6	6.3039	4.9242	3.9062	2.5618	1.5319		6.4771	7.0526	6.7391	4.9802	4.2985	2.7607	2.8005	2.1671	2.1637	1.0960	1.0970	1.0971
H7	1.0955	2.1598	2.6774	4.1816	4.9954	6.4771		1.7745	1.7748	3.1119	2.4368	4.6794	4.6544	4.9268	4.9103	7.1515	6.8410	6.8238
H8	1.0987	2.1602	3.2424	4.5667	5.7133	7.0526	1.7745		1.7609	2.5817	3.5088	5.0273	4.6638	5.6517	5.9220	7.8763	7.1702	7.3809
H9	1.0987	2.1601	3.2462	4.5651	5.3158	6.7391	1.7748	1.7609		2.5795	3.5126	5.3313	4.6840	4.9380	5.5183	7.3872	6.8706	7.2971
H10	2.2116	1.0921	2.0918	2.7448	3.8637	4.9802	3.1119	2.5817	2.5795		3.0593	3.4975	2.4091	3.7169	4.4797	5.8392	4.8558	5.4612
H11	2.7422	2.0930	1.0930	2.2121	2.8811	4.2985	2.4368	3.5088	3.5126	3.0593		2.5611	3.0985	3.2038	2.6546	4.9893	4.8563	4.5057
H12	4.5433	3.2276	2.1416	1.1016	2.1576	2.7607	4.6794	5.0273	5.3313	3.4975	2.5611		1.7613	3.0621	2.5172	3.7704	3.1190	2.5770
H13	4.1537	2.6516	2.1417	1.0986	2.1703	2.8005	4.6544	4.6638	4.6840	2.4091	3.0985	1.7613		2.5102	3.0732	3.8053	2.6225	3.1655
H14	4.7346	3.5459	2.7809	2.1626	1.0980	2.1671	4.9268	5.6517	4.9380	3.7169	3.2038	3.0621	2.5102		1.7563	2.5119	2.5330	3.0859
H15	5.0439	3.9678	2.7565	2.1667	1.0991	2.1637	4.9103	5.9220	5.5183	4.4797	2.6546	2.5172	3.0732	1.7563		2.5063	3.0837	2.5298
H16	7.0447	5.7400	4.7195	3.5163	2.1846	1.0960	7.1515	7.8763	7.3872	5.8392	4.9893	3.7704	3.8053	2.5119	2.5063		1.7705	1.7710
H17	6.4949	5.0413	4.2393	2.8291	2.1829	1.0970	6.8410	7.1702	6.8706	4.8558	4.8563	3.1190	2.6225	2.5330	3.0837	1.7705		1.7696
H18	6.7201	5.3436	4.2184	2.8282	2.1830	1.0971	6.8238	7.3809	7.2971	5.4612	4.5057	2.5770	3.1655	3.0859	2.5298	1.7710	1.7696

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	125.318	C1	C2	H10	116.041
C2	C1	H7	111.508	C2	C1	H8	111.341
C2	C1	H9	111.332	C2	C3	C4	125.439
C2	C3	H11	118.693	C3	C2	H10	118.641
C3	C4	C5	113.170	C3	C4	H12	109.546
C3	C4	H13	109.732	C4	C3	H11	115.863
C4	C5	C6	112.957	C4	C5	H14	108.919
C4	C5	H15	109.168	C5	C4	H12	108.326
C5	C4	H13	109.479	C5	C6	H16	111.381
C5	C6	H17	111.188	C5	C6	H18	111.187
C6	C5	H14	109.882	C6	C5	H15	109.545
H7	C1	H8	107.947	H7	C1	H9	107.969
H8	C1	H9	106.523	H12	C4	H13	106.352
H14	C5	H15	106.139	H16	C6	H17	107.675
H16	C6	H18	107.709	H17	C6	H18	107.515

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.486
2	C	-0.093
3	C	-0.086
4	C	-0.294
5	C	-0.246
6	C	-0.442
7	H	0.150
8	H	0.153
9	H	0.153
10	H	0.115
11	H	0.112
12	H	0.136
13	H	0.133
14	H	0.138
15	H	0.131
16	H	0.143
17	H	0.142
18	H	0.141

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

	x	y	z	Total
	0.025	0.036	-0.044	0.062
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.774	-0.039	-0.622
y	-0.039	-39.580	1.123
z	-0.622	1.123	-39.621

Traceless
	x	y	z
x	0.827	-0.039	-0.622
y	-0.039	-0.383	1.123
z	-0.622	1.123	-0.444

Polar
3z²-r²	-0.889
x²-y²	0.806
xy	-0.039
xz	-0.622
yz	1.123

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

	x	y	z
x	13.184	-0.204	-0.956
y	-0.204	8.143	0.718
z	-0.956	0.718	7.990

<r²> (average value of r²) Å²

<r²>	297.201
(<r²>)^1/2	17.240

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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