CCCBDB calculation results Page

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-311G*

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-235.614675
Energy at 298.15K	-235.626896
HF Energy	-235.614675
Nuclear repulsion energy	226.949925

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 HSEh1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3013	67.02
2	A	3124	2998	26.64
3	A	3121	2995	42.76
4	A	3119	2993	4.42
5	A	3115	2989	60.53
6	A	3089	2964	26.42
7	A	3082	2958	19.41
8	A	3060	2937	10.35
9	A	3044	2921	42.32
10	A	3041	2918	30.33
11	A	3036	2914	41.61
12	A	3017	2895	27.00
13	A	1767	1696	0.59
14	A	1521	1460	9.86
15	A	1514	1453	8.22
16	A	1508	1447	13.66
17	A	1505	1444	1.29
18	A	1494	1434	8.82
19	A	1488	1428	2.65
20	A	1425	1368	2.33
21	A	1423	1366	5.17
22	A	1399	1342	0.54
23	A	1354	1300	1.01
24	A	1346	1292	0.53
25	A	1329	1275	0.05
26	A	1297	1245	3.09
27	A	1261	1210	0.25
28	A	1189	1141	0.05
29	A	1125	1080	1.25
30	A	1112	1067	2.57
31	A	1072	1029	2.42
32	A	1071	1028	0.91
33	A	1050	1008	7.15
34	A	1004	963	39.19
35	A	936	898	6.40
36	A	912	875	2.69
37	A	879	844	0.32
38	A	782	750	0.61
39	A	744	714	2.94
40	A	535	513	0.16
41	A	391	375	1.37
42	A	313	300	0.87
43	A	286	275	1.78
44	A	247	237	0.05
45	A	208	199	0.74
46	A	143	137	0.37
47	A	98	94	0.04
48	A	78	75	0.27

Unscaled Zero Point Vibrational Energy (zpe) 36397.5 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 34927.0 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 HSEh1PBE/6-311G*

A	B	C
0.50330	0.04038	0.03988

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.174	0.213	-0.159
C2	1.799	-0.366	-0.215
C3	0.738	0.108	0.432
C4	-0.642	-0.466	0.374
C5	-1.678	0.519	-0.170
C6	-3.086	-0.058	-0.191
H7	3.213	1.098	0.480
H8	3.897	-0.514	0.228
H9	3.527	0.501	-1.156
H10	1.674	-1.254	-0.838
H11	0.860	0.997	1.055
H12	-0.952	-0.779	1.381
H13	-0.639	-1.374	-0.241
H14	-1.382	0.824	-1.181
H15	-1.662	1.433	0.437
H16	-3.810	0.662	-0.583
H17	-3.140	-0.954	-0.817
H18	-3.415	-0.341	0.814

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4930	2.5089	3.9116	4.8616	6.2655	1.0930	1.0959	1.0958	2.2048	2.7283	4.5138	4.1306	4.7090	5.0230	7.0111	6.4542	6.6828
C2	1.4930		1.3301	2.5122	3.5880	4.8944	2.1511	2.1498	2.1502	1.0914	2.0864	3.2065	2.6380	3.5311	3.9546	5.7141	5.0099	5.3138
C3	2.5089	1.3301		1.4951	2.5236	3.8777	2.6660	3.2265	3.2332	2.0840	1.0924	2.1311	2.1321	2.7583	2.7412	4.6926	4.2102	4.1940
C4	3.9116	2.5122	1.4951		1.5294	2.5416	4.1608	4.5414	4.5439	2.7292	2.2042	1.0997	1.0969	2.1511	2.1561	3.4965	2.8105	2.8105
C5	4.8616	3.5880	2.5236	1.5294		1.5212	4.9678	5.6842	5.2973	3.8497	2.8588	2.1488	2.1605	1.0961	1.0973	2.1762	2.1734	2.1733
C6	6.2655	4.8944	3.8777	2.5416	1.5212		6.4388	7.0105	6.7059	4.9498	4.2702	2.7470	2.7791	2.1584	2.1543	1.0934	1.0947	1.0948
H7	1.0930	2.1511	2.6660	4.1608	4.9678	6.4388		1.7694	1.7696	3.1045	2.4241	4.6559	4.6334	4.8936	4.8866	7.1162	6.8008	6.7900
H8	1.0959	2.1498	3.2265	4.5414	5.6842	7.0105	1.7694		1.7556	2.5747	3.4916	4.9912	4.6409	5.6256	5.8940	7.8385	7.1280	7.3372
H9	1.0958	2.1502	3.2332	4.5439	5.2973	6.7059	1.7696	1.7556		2.5716	3.4993	5.3037	4.6589	4.9197	5.5072	7.3608	6.8319	7.2643
H10	2.2048	1.0914	2.0840	2.7292	3.8497	4.9498	3.1045	2.5747	2.5716		3.0515	3.4701	2.3914	3.7110	4.4685	5.8140	4.8228	5.4267
H11	2.7283	2.0864	1.0924	2.2042	2.8588	4.2702	2.4241	3.4916	3.4993	3.0515		2.5579	3.0903	3.1710	2.6331	4.9604	4.8282	4.4857
H12	4.5138	3.2065	2.1311	1.0997	2.1488	2.7470	4.6559	4.9912	5.3037	3.4701	2.5579		1.7558	3.0522	2.5072	3.7554	3.1067	2.5648
H13	4.1306	2.6380	2.1321	1.0969	2.1605	2.7791	4.6334	4.6409	4.6589	2.3914	3.0903	1.7558		2.5035	3.0634	3.7839	2.6007	3.1437
H14	4.7090	3.5311	2.7583	2.1511	1.0961	2.1584	4.8936	5.6256	4.9197	3.7110	3.1710	3.0522	2.5035		1.7506	2.5054	2.5262	3.0768
H15	5.0230	3.9546	2.7412	2.1561	1.0973	2.1543	4.8866	5.8940	5.5072	4.4685	2.6331	2.5072	3.0634	1.7506		2.4995	3.0742	2.5218
H16	7.0111	5.7141	4.6926	3.4965	2.1762	1.0934	7.1162	7.8385	7.3608	5.8140	4.9604	3.7554	3.7839	2.5054	2.4995		1.7646	1.7649
H17	6.4542	5.0099	4.2102	2.8105	2.1734	1.0947	6.8008	7.1280	6.8319	4.8228	4.8282	3.1067	2.6007	2.5262	3.0742	1.7646		1.7640
H18	6.6828	5.3138	4.1940	2.8105	2.1733	1.0948	6.7900	7.3372	7.2643	5.4267	4.4857	2.5648	3.1437	3.0768	2.5218	1.7649	1.7640

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	125.319	C1	C2	H10	116.242
C2	C1	H7	111.645	C2	C1	H8	111.357
C2	C1	H9	111.392	C2	C3	C4	125.446
C2	C3	H11	118.585	C3	C2	H10	118.439
C3	C4	C5	113.099	C3	C4	H12	109.491
C3	C4	H13	109.735	C4	C3	H11	115.965
C4	C5	C6	112.850	C4	C5	H14	108.909
C4	C5	H15	109.234	C5	C4	H12	108.535
C5	C4	H13	109.600	C5	C6	H16	111.628
C5	C6	H17	111.321	C5	C6	H18	111.314
C6	C5	H14	110.045	C6	C5	H15	109.659
H7	C1	H8	107.866	H7	C1	H9	107.893
H8	C1	H9	106.450	H12	C4	H13	106.137
H14	C5	H15	105.903	H16	C6	H17	107.493
H16	C6	H18	107.520	H17	C6	H18	107.346

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.692
2	C	-0.181
3	C	-0.171
4	C	-0.477
5	C	-0.436
6	C	-0.661
7	H	0.226
8	H	0.230
9	H	0.230
10	H	0.193
11	H	0.191
12	H	0.225
13	H	0.220
14	H	0.224
15	H	0.216
16	H	0.225
17	H	0.220
18	H	0.220

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

	x	y	z	Total
	0.042	0.039	-0.048	0.075
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.224	-0.096	-0.702
y	-0.096	-39.990	1.386
z	-0.702	1.386	-40.192

Traceless
	x	y	z
x	0.867	-0.096	-0.702
y	-0.096	-0.282	1.386
z	-0.702	1.386	-0.585

Polar
3z²-r²	-1.170
x²-y²	0.766
xy	-0.096
xz	-0.702
yz	1.386

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

	x	y	z
x	13.975	-0.223	-0.908
y	-0.223	8.845	0.600
z	-0.908	0.600	8.556

<r²> (average value of r²) Å²

<r²>	294.479
(<r²>)^1/2	17.160

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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