CCCBDB calculation results Page

using model chemistry: BLYP/6-311G*

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/6-311G*

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-235.750312
Energy at 298.15K	-235.762332
HF Energy	-235.750312
Nuclear repulsion energy	224.452841

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3029	3022	92.78
2	A	3014	3007	21.54
3	A	3008	3001	53.14
4	A	3007	2999	2.31
5	A	3005	2997	73.75
6	A	2971	2964	21.43
7	A	2968	2961	34.01
8	A	2953	2945	33.56
9	A	2948	2941	30.51
10	A	2939	2931	25.80
11	A	2935	2928	47.92
12	A	2910	2903	32.56
13	A	1676	1672	0.69
14	A	1490	1487	6.66
15	A	1482	1479	6.66
16	A	1476	1472	10.89
17	A	1474	1470	0.77
18	A	1462	1458	6.99
19	A	1457	1453	2.10
20	A	1391	1387	1.22
21	A	1389	1386	2.63
22	A	1348	1345	1.51
23	A	1322	1319	1.06
24	A	1313	1309	0.39
25	A	1296	1292	0.06
26	A	1269	1266	6.68
27	A	1231	1228	0.32
28	A	1149	1146	0.05
29	A	1082	1080	0.51
30	A	1054	1052	0.40
31	A	1041	1038	0.25
32	A	1026	1024	11.35
33	A	994	992	0.99
34	A	968	966	33.56
35	A	906	904	4.19
36	A	872	870	2.50
37	A	853	851	0.43
38	A	753	751	0.80
39	A	728	726	1.92
40	A	520	519	0.15
41	A	375	374	1.23
42	A	304	304	0.85
43	A	277	277	1.55
44	A	237	236	0.05
45	A	200	199	0.67
46	A	139	139	0.32
47	A	95	95	0.05
48	A	76	76	0.22

Unscaled Zero Point Vibrational Energy (zpe) 35205.2 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 35117.2 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/6-311G*

A	B	C
0.49558	0.03933	0.03885

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.214	0.216	-0.158
C2	1.822	-0.364	-0.222
C3	0.751	0.103	0.438
C4	-0.645	-0.475	0.374
C5	-1.702	0.524	-0.170
C6	-3.130	-0.056	-0.192
H7	3.261	1.096	0.500
H8	3.942	-0.524	0.216
H9	3.570	0.522	-1.157
H10	1.700	-1.245	-0.865
H11	0.872	0.985	1.082
H12	-0.958	-0.796	1.385
H13	-0.645	-1.384	-0.251
H14	-1.409	0.836	-1.186
H15	-1.685	1.440	0.446
H16	-3.854	0.675	-0.582
H17	-3.190	-0.954	-0.827
H18	-3.462	-0.344	0.818

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5098	2.5374	3.9568	4.9257	6.3502	1.0998	1.1033	1.1032	2.2204	2.7599	4.5619	4.1787	4.7760	5.0863	7.0958	6.5442	6.7709
C2	1.5098		1.3419	2.5403	3.6341	4.9614	2.1733	2.1708	2.1711	1.0981	2.1028	3.2396	2.6694	3.5781	4.0000	5.7812	5.0823	5.3856
C3	2.5374	1.3419		1.5119	2.5614	3.9345	2.7005	3.2599	3.2662	2.1015	1.0989	2.1499	2.1523	2.7993	2.7789	4.7508	4.2711	4.2536
C4	3.9568	2.5403	1.5119		1.5519	2.5824	4.2121	4.5901	4.5937	2.7617	2.2211	1.1065	1.1033	2.1752	2.1801	3.5399	2.8540	2.8550
C5	4.9257	3.6341	2.5614	1.5519		1.5415	5.0403	5.7531	5.3633	3.8966	2.8986	2.1710	2.1831	1.1026	1.1037	2.1966	2.1975	2.1974
C6	6.3502	4.9614	3.9345	2.5824	1.5415		6.5306	7.0991	6.7936	5.0192	4.3265	2.7845	2.8188	2.1787	2.1750	1.1004	1.1014	1.1014
H7	1.0998	2.1733	2.7005	4.2121	5.0403	6.5306		1.7802	1.7803	3.1279	2.4617	4.7074	4.6872	4.9711	4.9586	7.2091	6.8973	6.8833
H8	1.1033	2.1708	3.2599	4.5901	5.7531	7.0991	1.7802		1.7656	2.5919	3.5289	5.0444	4.6898	5.6957	5.9646	7.9278	7.2203	7.4309
H9	1.1032	2.1711	3.2662	4.5937	5.3633	6.7936	1.7803	1.7656		2.5895	3.5365	5.3569	4.7134	4.9883	5.5704	7.4475	6.9265	7.3554
H10	2.2204	1.0981	2.1015	2.7617	3.8966	5.0192	3.1279	2.5919	2.5895		3.0742	3.5112	2.4274	3.7542	4.5153	5.8828	4.8982	5.5037
H11	2.7599	2.1028	1.0989	2.2211	2.8986	4.3265	2.4617	3.5289	3.5365	3.0742		2.5709	3.1127	3.2192	2.6740	5.0198	4.8885	4.5410
H12	4.5619	3.2396	2.1499	1.1065	2.1710	2.7845	4.7074	5.0444	5.3569	3.5112	2.5709		1.7667	3.0783	2.5318	3.7979	3.1468	2.6076
H13	4.1787	2.6694	2.1523	1.1033	2.1831	2.8188	4.6872	4.6898	4.7134	2.4274	3.1127	1.7667		2.5274	3.0896	3.8275	2.6449	3.1881
H14	4.7760	3.5781	2.7993	2.1752	1.1026	2.1787	4.9711	5.6957	4.9883	3.7542	3.2192	3.0783	2.5274		1.7617	2.5238	2.5502	3.1026
H15	5.0863	4.0000	2.7789	2.1801	1.1037	2.1750	4.9586	5.9646	5.5704	4.5153	2.6740	2.5318	3.0896	1.7617		2.5190	3.1003	2.5454
H16	7.0958	5.7812	4.7508	3.5399	2.1966	1.1004	7.2091	7.9278	7.4475	5.8828	5.0198	3.7979	3.8275	2.5238	2.5190		1.7754	1.7758
H17	6.5442	5.0823	4.2711	2.8540	2.1975	1.1014	6.8973	7.2203	6.9265	4.8982	4.8885	3.1468	2.6449	2.5502	3.1003	1.7754		1.7753
H18	6.7709	5.3856	4.2536	2.8550	2.1974	1.1014	6.8833	7.4309	7.3554	5.5037	4.5410	2.6076	3.1881	3.1026	2.5454	1.7758	1.7753

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	125.591	C1	C2	H10	115.831
C2	C1	H7	111.823	C2	C1	H8	111.403
C2	C1	H9	111.433	C2	C3	C4	125.680
C2	C3	H11	118.636	C3	C2	H10	118.577
C3	C4	C5	113.439	C3	C4	H12	109.412
C3	C4	H13	109.785	C4	C3	H11	115.683
C4	C5	C6	113.189	C4	C5	H14	108.876
C4	C5	H15	109.192	C5	C4	H12	108.332
C5	C4	H13	109.446	C5	C6	H16	111.402
C5	C6	H17	111.411	C5	C6	H18	111.407
C6	C5	H14	109.859	C6	C5	H15	109.503
H7	C1	H8	107.808	H7	C1	H9	107.828
H8	C1	H9	106.287	H12	C4	H13	106.160
H14	C5	H15	105.963	H16	C6	H17	107.487
H16	C6	H18	107.515	H17	C6	H18	107.403

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.618
2	C	-0.145
3	C	-0.135
4	C	-0.411
5	C	-0.369
6	C	-0.586
7	H	0.198
8	H	0.202
9	H	0.202
10	H	0.162
11	H	0.159
12	H	0.192
13	H	0.189
14	H	0.193
15	H	0.186
16	H	0.197
17	H	0.192
18	H	0.192

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

	x	y	z	Total
	0.043	0.036	-0.037	0.067
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.159	-0.116	-0.646
y	-0.116	-40.804	1.257
z	-0.646	1.257	-40.849

Traceless
	x	y	z
x	0.667	-0.116	-0.646
y	-0.116	-0.300	1.257
z	-0.646	1.257	-0.367

Polar
3z²-r²	-0.734
x²-y²	0.645
xy	-0.116
xz	-0.646
yz	1.257

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

	x	y	z
x	14.805	-0.180	-0.901
y	-0.180	9.171	0.635
z	-0.901	0.635	8.888

<r²> (average value of r²) Å²

<r²>	301.926
(<r²>)^1/2	17.376

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

using model chemistry: BLYP/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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