CCCBDB calculation results Page

using model chemistry: PBEPBE/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 PBEPBE/3-21G

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

Geometric Data calculated at PBEPBE/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-234.229177
Energy at 298.15K	-234.241309
HF Energy	-234.229177
Nuclear repulsion energy	224.825299

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3072	3044	52.18
2	A	3056	3029	22.28
3	A	3053	3025	34.27
4	A	3051	3023	31.07
5	A	3047	3019	3.46
6	A	3022	2995	5.04
7	A	3012	2985	19.90
8	A	2999	2972	7.07
9	A	2978	2951	33.00
10	A	2975	2948	17.01
11	A	2963	2936	29.22
12	A	2953	2926	19.92
13	A	1689	1674	0.32
14	A	1523	1510	7.36
15	A	1520	1506	8.54
16	A	1510	1497	11.36
17	A	1506	1492	2.90
18	A	1502	1488	8.90
19	A	1487	1474	2.59
20	A	1411	1399	2.15
21	A	1410	1397	7.54
22	A	1348	1335	2.00
23	A	1337	1325	0.37
24	A	1328	1316	0.93
25	A	1315	1303	0.03
26	A	1287	1275	1.25
27	A	1251	1239	0.07
28	A	1164	1153	0.02
29	A	1100	1090	5.10
30	A	1068	1058	1.71
31	A	1063	1054	0.75
32	A	1043	1034	14.77
33	A	1007	997	1.31
34	A	978	969	37.33
35	A	924	916	4.84
36	A	887	878	4.47
37	A	866	858	1.29
38	A	765	758	1.79
39	A	741	735	4.24
40	A	531	526	0.27
41	A	384	380	1.45
42	A	308	305	0.82
43	A	284	282	1.46
44	A	245	243	0.07
45	A	205	203	1.25
46	A	147	146	0.46
47	A	92	91	0.11
48	A	73	72	0.29

Unscaled Zero Point Vibrational Energy (zpe) 35737.6 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 35412.4 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 PBEPBE/3-21G

A	B	C
0.47282	0.04002	0.03957

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.187	0.243	-0.156
C2	1.797	-0.344	-0.263
C3	0.746	0.037	0.483
C4	-0.652	-0.528	0.357
C5	-1.668	0.545	-0.131
C6	-3.104	-0.020	-0.215
H7	3.224	1.031	0.616
H8	3.928	-0.537	0.108
H9	3.507	0.683	-1.120
H10	1.661	-1.139	-1.009
H11	0.876	0.836	1.229
H12	-0.997	-0.914	1.338
H13	-0.652	-1.377	-0.353
H14	-1.343	0.913	-1.121
H15	-1.644	1.407	0.564
H16	-3.815	0.749	-0.564
H17	-3.143	-0.873	-0.918
H18	-3.438	-0.378	0.776

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5120	2.5317	3.9487	4.8641	6.2960	1.1038	1.1072	1.1071	2.2285	2.7584	4.5905	4.1710	4.6795	5.0207	7.0316	6.4725	6.7186
C2	1.5120		1.3442	2.5330	3.5796	4.9115	2.1674	2.1710	2.1707	1.0996	2.1129	3.2702	2.6596	3.4894	3.9481	5.7252	5.0117	5.3372
C3	2.5317	1.3442		1.5128	2.5417	3.9125	2.6735	3.2551	3.2576	2.1094	1.1004	2.1614	2.1571	2.7755	2.7554	4.7331	4.2327	4.2143
C4	3.9487	2.5330	1.5128		1.5554	2.5680	4.1858	4.5865	4.5763	2.7550	2.2259	1.1097	1.1071	2.1765	2.1836	3.5328	2.8197	2.8212
C5	4.8641	3.5796	2.5417	1.5554		1.5450	4.9723	5.7041	5.2703	3.8326	2.8991	2.1760	2.1850	1.1058	1.1073	2.1997	2.1920	2.1920
C6	6.2960	4.9115	3.9125	2.5680	1.5450		6.4678	7.0575	6.7089	4.9580	4.3192	2.7659	2.8053	2.1891	2.1850	1.1043	1.1054	1.1054
H7	1.1038	2.1674	2.6735	4.1858	4.9723	6.4678		1.7922	1.7926	3.1296	2.4346	4.7033	4.6649	4.8872	4.8825	7.1424	6.8204	6.8111
H8	1.1072	2.1710	3.2551	4.5865	5.7041	7.0575	1.7922		1.7808	2.5979	3.5290	5.0900	4.6789	5.6026	5.9183	7.8772	7.1529	7.3976
H9	1.1071	2.1707	3.2576	4.5763	5.2703	6.7089	1.7926	1.7808		2.5960	3.5302	5.3736	4.7037	4.8550	5.4670	7.3429	6.8325	7.2765
H10	2.2285	1.0996	2.1094	2.7550	3.8326	4.9580	3.1296	2.5979	2.5960		3.0865	3.5534	2.4158	3.6395	4.4585	5.8091	4.8124	5.4558
H11	2.7584	2.1129	1.1004	2.2259	2.8991	4.3192	2.4346	3.5290	3.5302	3.0865		2.5652	3.1200	3.2329	2.6679	5.0226	4.8665	4.5042
H12	4.5905	3.2702	2.1614	1.1097	2.1760	2.7659	4.7033	5.0900	5.3736	3.5534	2.5652		1.7877	3.0833	2.5303	3.7849	3.1146	2.5618
H13	4.1710	2.6596	2.1571	1.1071	2.1850	2.8053	4.6649	4.6789	4.7037	2.4158	3.1200	1.7877		2.5120	3.0941	3.8167	2.6038	3.1679
H14	4.6795	3.4894	2.7755	2.1765	1.1058	2.1891	4.8872	5.6026	4.8550	3.6395	3.2329	3.0833	2.5120		1.7816	2.5393	2.5439	3.1071
H15	5.0207	3.9481	2.7554	2.1836	1.1073	2.1850	4.8825	5.9183	5.4670	4.4585	2.6679	2.5303	3.0941	1.7816		2.5335	3.1048	2.5391
H16	7.0316	5.7252	4.7331	3.5328	2.1997	1.1043	7.1424	7.8772	7.3429	5.8091	5.0226	3.7849	3.8167	2.5393	2.5335		1.7904	1.7909
H17	6.4725	5.0117	4.2327	2.8197	2.1920	1.1054	6.8204	7.1529	6.8325	4.8124	4.8665	3.1146	2.6038	2.5439	3.1048	1.7904		1.7892
H18	6.7186	5.3372	4.2143	2.8212	2.1920	1.1054	6.8111	7.3976	7.2765	5.4558	4.5042	2.5618	3.1679	3.1071	2.5391	1.7909	1.7892

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	124.738	C1	C2	H10	116.256
C2	C1	H7	110.941	C2	C1	H8	111.027
C2	C1	H9	111.003	C2	C3	C4	124.786
C2	C3	H11	119.275	C3	C2	H10	119.007
C3	C4	C5	111.861	C3	C4	H12	110.054
C3	C4	H13	109.873	C4	C3	H11	115.916
C4	C5	C6	111.839	C4	C5	H14	108.560
C4	C5	H15	109.020	C5	C4	H12	108.306
C5	C4	H13	109.136	C5	C6	H16	111.164
C5	C6	H17	110.499	C5	C6	H18	110.493
C6	C5	H14	110.240	C6	C5	H15	109.834
H7	C1	H8	108.309	H7	C1	H9	108.345
H8	C1	H9	107.074	H12	C4	H13	107.497
H14	C5	H15	107.224	H16	C6	H17	108.240
H16	C6	H18	108.282	H17	C6	H18	108.060

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.646
2	C	-0.178
3	C	-0.152
4	C	-0.451
5	C	-0.400
6	C	-0.595
7	H	0.208
8	H	0.214
9	H	0.214
10	H	0.184
11	H	0.180
12	H	0.208
13	H	0.202
14	H	0.209
15	H	0.200
16	H	0.201
17	H	0.200
18	H	0.200

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

	x	y	z	Total
	0.025	0.065	-0.072	0.100
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.141	0.274	-0.755
y	0.274	-39.937	1.389
z	-0.755	1.389	-39.564

Traceless
	x	y	z
x	1.610	0.274	-0.755
y	0.274	-1.085	1.389
z	-0.755	1.389	-0.525

Polar
3z²-r²	-1.050
x²-y²	1.796
xy	0.274
xz	-0.755
yz	1.389

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

	x	y	z
x	12.975	-0.037	-1.008
y	-0.037	7.621	0.748
z	-1.008	0.748	7.829

<r²> (average value of r²) Å²

<r²>	296.872
(<r²>)^1/2	17.230

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12 ((E)-2-Hexene)

using model chemistry: PBEPBE/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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