CCCBDB calculation results Page

using model chemistry: B3LYP/3-21G

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/3-21G

Rotational Constants (cm^-1) from geometry optimized at B3LYP/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-234.575645
Energy at 298.15K	-234.587924
HF Energy	-234.575645
Nuclear repulsion energy	225.637695

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3032	52.92
2	A	3128	3018	9.19
3	A	3113	3004	50.37
4	A	3110	3001	24.71
5	A	3110	3001	21.48
6	A	3085	2977	4.08
7	A	3074	2966	23.54
8	A	3066	2958	8.64
9	A	3047	2940	28.15
10	A	3044	2937	21.23
11	A	3033	2926	30.24
12	A	3024	2918	20.29
13	A	1741	1680	0.32
14	A	1572	1517	6.73
15	A	1567	1512	7.39
16	A	1559	1505	9.93
17	A	1556	1502	1.97
18	A	1551	1496	7.94
19	A	1540	1486	2.27
20	A	1464	1412	2.69
21	A	1461	1410	4.73
22	A	1397	1347	1.65
23	A	1386	1337	0.40
24	A	1375	1327	0.56
25	A	1358	1311	0.06
26	A	1337	1290	1.74
27	A	1293	1248	0.03
28	A	1199	1157	0.03
29	A	1134	1094	3.19
30	A	1107	1068	0.38
31	A	1096	1057	6.05
32	A	1058	1021	8.88
33	A	1018	982	34.45
34	A	1013	977	2.05
35	A	950	916	3.17
36	A	910	878	2.74
37	A	887	856	1.65
38	A	796	768	1.39
39	A	764	737	3.62
40	A	546	527	0.23
41	A	392	378	1.35
42	A	316	305	0.72
43	A	292	282	1.31
44	A	247	239	0.05
45	A	205	198	1.02
46	A	149	144	0.40
47	A	93	90	0.08
48	A	75	72	0.23

Unscaled Zero Point Vibrational Energy (zpe) 36687.6 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 35399.8 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/3-21G

A	B	C
0.48006	0.04015	0.03969

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.182	0.242	-0.153
C2	1.792	-0.340	-0.262
C3	0.748	0.037	0.477
C4	-0.648	-0.527	0.352
C5	-1.667	0.542	-0.128
C6	-3.101	-0.021	-0.212
H7	3.222	1.023	0.614
H8	3.914	-0.535	0.108
H9	3.501	0.680	-1.108
H10	1.661	-1.126	-1.006
H11	0.876	0.825	1.220
H12	-0.984	-0.913	1.325
H13	-0.649	-1.367	-0.354
H14	-1.350	0.912	-1.111
H15	-1.644	1.395	0.563
H16	-3.806	0.746	-0.553
H17	-3.144	-0.863	-0.913
H18	-3.432	-0.378	0.771

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5106	2.5225	3.9394	4.8583	6.2891	1.0950	1.0982	1.0982	2.2165	2.7468	4.5695	4.1605	4.6805	5.0132	7.0176	6.4669	6.7074
C2	1.5106		1.3336	2.5237	3.5724	4.9041	2.1604	2.1623	2.1622	1.0900	2.0962	3.2495	2.6506	3.4873	3.9367	5.7099	5.0066	5.3259
C3	2.5225	1.3336		1.5111	2.5404	3.9108	2.6664	3.2378	3.2410	2.0937	1.0907	2.1505	2.1482	2.7729	2.7521	4.7226	4.2298	4.2113
C4	3.9394	2.5237	1.5111		1.5526	2.5670	4.1770	4.5686	4.5612	2.7449	2.2144	1.1001	1.0976	2.1682	2.1747	3.5225	2.8180	2.8192
C5	4.8583	3.5724	2.5404	1.5526		1.5432	4.9679	5.6884	5.2617	3.8243	2.8917	2.1675	2.1755	1.0965	1.0979	2.1904	2.1846	2.1846
C6	6.2891	4.9041	3.9108	2.5670	1.5432		6.4614	7.0410	6.6994	4.9526	4.3105	2.7641	2.8009	2.1783	2.1745	1.0956	1.0965	1.0965
H7	1.0950	2.1604	2.6664	4.1770	4.9679	6.4614		1.7775	1.7778	3.1107	2.4313	4.6848	4.6513	4.8875	4.8801	7.1294	6.8126	6.8018
H8	1.0982	2.1623	3.2378	4.5686	5.6884	7.0410	1.7775		1.7676	2.5820	3.5092	5.0613	4.6614	5.5933	5.9006	7.8530	7.1390	7.3776
H9	1.0982	2.1622	3.2410	4.5612	5.2617	6.6994	1.7778	1.7676		2.5800	3.5120	5.3459	4.6887	4.8565	5.4564	7.3282	6.8247	7.2609
H10	2.2165	1.0900	2.0937	2.7449	3.8243	4.9526	3.1107	2.5820	2.5800		3.0622	3.5323	2.4125	3.6370	4.4425	5.7957	4.8131	5.4457
H11	2.7468	2.0962	1.0907	2.2144	2.8917	4.3105	2.4313	3.5092	3.5120	3.0622		2.5481	3.0999	3.2240	2.6655	5.0069	4.8535	4.4954
H12	4.5695	3.2495	2.1505	1.1001	2.1675	2.7641	4.6848	5.0613	5.3459	3.5323	2.5481		1.7716	3.0660	2.5192	3.7739	3.1106	2.5665
H13	4.1605	2.6506	2.1482	1.0976	2.1755	2.8009	4.6513	4.6614	4.6887	2.4125	3.0999	1.7716		2.5017	3.0758	3.8036	2.6060	3.1605
H14	4.6805	3.4873	2.7729	2.1682	1.0965	2.1783	4.8875	5.5933	4.8565	3.6370	3.2240	3.0660	2.5017		1.7665	2.5239	2.5315	3.0887
H15	5.0132	3.9367	2.7521	2.1747	1.0979	2.1745	4.8801	5.9006	5.4564	4.4425	2.6655	2.5192	3.0758	1.7665		2.5185	3.0865	2.5272
H16	7.0176	5.7099	4.7226	3.5225	2.1904	1.0956	7.1294	7.8530	7.3282	5.7957	5.0069	3.7739	3.8036	2.5239	2.5185		1.7758	1.7762
H17	6.4669	5.0066	4.2298	2.8180	2.1846	1.0965	6.8126	7.1390	6.8247	4.8131	4.8535	3.1106	2.6060	2.5315	3.0865	1.7758		1.7752
H18	6.7074	5.3259	4.2113	2.8192	2.1846	1.0965	6.8018	7.3776	7.2609	5.4457	4.4954	2.5665	3.1605	3.0887	2.5272	1.7762	1.7752

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	124.854	C1	C2	H10	115.978
C2	C1	H7	111.012	C2	C1	H8	110.969
C2	C1	H9	110.959	C2	C3	C4	124.916
C2	C3	H11	119.352	C3	C2	H10	119.167
C3	C4	C5	112.027	C3	C4	H12	109.882
C3	C4	H13	109.854	C4	C3	H11	115.716
C4	C5	C6	112.036	C4	C5	H14	108.642
C4	C5	H15	109.059	C5	C4	H12	108.380
C5	C4	H13	109.142	C5	C6	H16	111.075
C5	C6	H17	110.566	C5	C6	H18	110.563
C6	C5	H14	110.064	C6	C5	H15	109.692
H7	C1	H8	108.277	H7	C1	H9	108.307
H8	C1	H9	107.176	H12	C4	H13	107.434
H14	C5	H15	107.218	H16	C6	H17	108.205
H16	C6	H18	108.239	H17	C6	H18	108.091

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.599
2	C	-0.167
3	C	-0.145
4	C	-0.418
5	C	-0.368
6	C	-0.553
7	H	0.194
8	H	0.199
9	H	0.199
10	H	0.172
11	H	0.169
12	H	0.193
13	H	0.188
14	H	0.194
15	H	0.185
16	H	0.186
17	H	0.186
18	H	0.185

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

	x	y	z	Total
	0.024	0.056	-0.061	0.086
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.563	0.212	-0.708
y	0.212	-40.051	1.329
z	-0.708	1.329	-39.648

Traceless
	x	y	z
x	1.287	0.212	-0.708
y	0.212	-0.946	1.329
z	-0.708	1.329	-0.341

Polar
3z²-r²	-0.682
x²-y²	1.488
xy	0.212
xz	-0.708
yz	1.329

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

	x	y	z
x	12.457	-0.088	-1.023
y	-0.088	7.444	0.747
z	-1.023	0.747	7.692

<r²> (average value of r²) Å²

<r²>	295.914
(<r²>)^1/2	17.202

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

using model chemistry: B3LYP/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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