CCCBDB calculation results Page

using model chemistry: BLYP/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 BLYP/3-21G*

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

Geometric Data calculated at BLYP/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/3-21G*

	hartrees
Energy at 0K	-234.414204
Energy at 298.15K	-234.426291
HF Energy	-234.414204
Nuclear repulsion energy	223.918950

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 BLYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3058	3038	65.14
2	A	3042	3022	11.98
3	A	3032	3012	53.32
4	A	3029	3009	15.72
5	A	3029	3009	32.32
6	A	3003	2983	5.24
7	A	2988	2969	27.21
8	A	2984	2964	11.05
9	A	2967	2948	37.08
10	A	2965	2946	13.37
11	A	2953	2934	34.93
12	A	2941	2922	23.68
13	A	1675	1664	0.37
14	A	1537	1527	4.96
15	A	1532	1522	6.27
16	A	1523	1513	8.39
17	A	1520	1511	1.39
18	A	1515	1505	6.77
19	A	1503	1493	1.87
20	A	1424	1415	1.46
21	A	1423	1413	2.97
22	A	1356	1348	2.13
23	A	1347	1338	0.44
24	A	1338	1330	0.59
25	A	1323	1314	0.04
26	A	1299	1291	3.56
27	A	1259	1250	0.11
28	A	1164	1156	0.03
29	A	1099	1092	2.99
30	A	1070	1063	0.30
31	A	1065	1058	6.68
32	A	1019	1013	8.72
33	A	983	977	30.08
34	A	975	968	1.17
35	A	923	917	3.13
36	A	878	872	2.60
37	A	858	853	1.63
38	A	763	758	1.73
39	A	743	738	2.77
40	A	529	526	0.23
41	A	379	376	1.30
42	A	306	304	0.75
43	A	283	282	1.24
44	A	242	241	0.07
45	A	203	202	1.02
46	A	146	145	0.39
47	A	91	90	0.10
48	A	73	73	0.22

Unscaled Zero Point Vibrational Energy (zpe) 35676.5 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 35444.6 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 BLYP/3-21G*

A	B	C
0.47388	0.03949	0.03905

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

Geometric Data calculated at BLYP/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.208	0.244	-0.154
C2	1.808	-0.342	-0.264
C3	0.754	0.037	0.480
C4	-0.652	-0.530	0.354
C5	-1.682	0.546	-0.130
C6	-3.127	-0.022	-0.212
H7	3.247	1.030	0.618
H8	3.945	-0.538	0.109
H9	3.529	0.683	-1.116
H10	1.677	-1.134	-1.012
H11	0.882	0.832	1.227
H12	-0.991	-0.918	1.335
H13	-0.653	-1.376	-0.356
H14	-1.365	0.917	-1.120
H15	-1.659	1.405	0.565
H16	-3.836	0.751	-0.556
H17	-3.172	-0.870	-0.917
H18	-3.460	-0.380	0.777

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5208	2.5422	3.9689	4.8989	6.3407	1.1022	1.1059	1.1059	2.2309	2.7682	4.6032	4.1912	4.7216	5.0543	7.0731	6.5207	6.7610
C2	1.5208		1.3445	2.5435	3.6038	4.9463	2.1749	2.1773	2.1771	1.0976	2.1117	3.2743	2.6711	3.5194	3.9697	5.7564	5.0505	5.3702
C3	2.5422	1.3445		1.5215	2.5622	3.9431	2.6872	3.2630	3.2659	2.1095	1.0983	2.1651	2.1625	2.7970	2.7748	4.7592	4.2647	4.2452
C4	3.9689	2.5435	1.5215		1.5661	2.5897	4.2082	4.6030	4.5953	2.7669	2.2292	1.1078	1.1049	2.1851	2.1914	3.5504	2.8428	2.8436
C5	4.8989	3.6038	2.5622	1.5661		1.5550	5.0092	5.7349	5.3056	3.8579	2.9149	2.1832	2.1923	1.1039	1.1053	2.2052	2.2007	2.2006
C6	6.3407	4.9463	3.9431	2.5897	1.5550		6.5140	7.0980	6.7547	4.9961	4.3443	2.7860	2.8250	2.1937	2.1900	1.1030	1.1038	1.1038
H7	1.1022	2.1749	2.6872	4.2082	5.0092	6.5140		1.7899	1.7902	3.1313	2.4511	4.7191	4.6851	4.9300	4.9207	7.1853	6.8682	6.8559
H8	1.1059	2.1773	3.2630	4.6030	5.7349	7.0980	1.7899		1.7789	2.5986	3.5366	5.0993	4.6960	5.6405	5.9481	7.9144	7.1976	7.4362
H9	1.1059	2.1771	3.2659	4.5953	5.3056	6.7547	1.7902	1.7789		2.5969	3.5389	5.3852	4.7232	4.8997	5.5012	7.3869	6.8817	7.3189
H10	2.2309	1.0976	2.1095	2.7669	3.8579	4.9961	3.1313	2.5986	2.5969		3.0842	3.5598	2.4325	3.6703	4.4791	5.8441	4.8571	5.4918
H11	2.7682	2.1117	1.0983	2.2292	2.9149	4.3443	2.4511	3.5366	3.5389	3.0842		2.5648	3.1205	3.2504	2.6872	5.0441	4.8914	4.5301
H12	4.6032	3.2743	2.1651	1.1078	2.1832	2.7860	4.7191	5.0993	5.3852	3.5598	2.5648		1.7844	3.0876	2.5366	3.8019	3.1356	2.5879
H13	4.1912	2.6711	2.1625	1.1049	2.1923	2.8250	4.6851	4.6960	4.7232	2.4325	3.1205	1.7844		2.5200	3.0979	3.8338	2.6303	3.1872
H14	4.7216	3.5194	2.7970	2.1851	1.1039	2.1937	4.9300	5.6405	4.8997	3.6703	3.2504	3.0876	2.5200		1.7790	2.5402	2.5492	3.1102
H15	5.0543	3.9697	2.7748	2.1914	1.1053	2.1900	4.9207	5.9481	5.5012	4.4791	2.6872	2.5366	3.0979	1.7790		2.5347	3.1081	2.5449
H16	7.0731	5.7564	4.7592	3.5504	2.2052	1.1030	7.1853	7.9144	7.3869	5.8441	5.0441	3.8019	3.8338	2.5402	2.5347		1.7879	1.7883
H17	6.5207	5.0505	4.2647	2.8428	2.2007	1.1038	6.8682	7.1976	6.8817	4.8571	4.8914	3.1356	2.6303	2.5492	3.1081	1.7879		1.7873
H18	6.7610	5.3702	4.2452	2.8436	2.2006	1.1038	6.8559	7.4362	7.3189	5.4918	4.5301	2.5879	3.1872	3.1102	2.5449	1.7883	1.7873

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	124.941	C1	C2	H10	115.917
C2	C1	H7	111.017	C2	C1	H8	110.987
C2	C1	H9	110.969	C2	C3	C4	125.005
C2	C3	H11	119.299	C3	C2	H10	119.142
C3	C4	C5	112.160	C3	C4	H12	109.869
C3	C4	H13	109.837	C4	C3	H11	115.680
C4	C5	C6	112.141	C4	C5	H14	108.611
C4	C5	H15	109.009	C5	C4	H12	108.247
C5	C4	H13	109.104	C5	C6	H16	110.977
C5	C6	H17	110.581	C5	C6	H18	110.570
C6	C5	H14	110.027	C6	C5	H15	109.654
H7	C1	H8	108.308	H7	C1	H9	108.338
H8	C1	H9	107.079	H12	C4	H13	107.499
H14	C5	H15	107.267	H16	C6	H17	108.229
H16	C6	H18	108.265	H17	C6	H18	108.120

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.566
2	C	-0.144
3	C	-0.125
4	C	-0.389
5	C	-0.336
6	C	-0.518
7	H	0.181
8	H	0.186
9	H	0.186
10	H	0.153
11	H	0.150
12	H	0.178
13	H	0.173
14	H	0.179
15	H	0.171
16	H	0.174
17	H	0.173
18	H	0.173

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

	x	y	z	Total
	0.020	0.057	-0.061	0.085
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.558	0.211	-0.690
y	0.211	-40.135	1.259
z	-0.690	1.259	-39.757

Traceless
	x	y	z
x	1.388	0.211	-0.690
y	0.211	-0.978	1.259
z	-0.690	1.259	-0.410

Polar
3z²-r²	-0.820
x²-y²	1.577
xy	0.211
xz	-0.690
yz	1.259

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

	x	y	z
x	13.007	-0.053	-1.004
y	-0.053	7.603	0.756
z	-1.004	0.756	7.823

<r²> (average value of r²) Å²

<r²>	300.371
(<r²>)^1/2	17.331

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

using model chemistry: BLYP/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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