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	-235.631122
Energy at 298.15K	-235.643344
HF Energy	-235.631122
Nuclear repulsion energy	226.961487

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	3138	3014	54.28
2	A	3122	2999	22.21
3	A	3120	2996	36.20
4	A	3118	2995	5.24
5	A	3113	2990	52.58
6	A	3087	2965	22.24
7	A	3080	2958	19.03
8	A	3058	2937	8.00
9	A	3041	2920	42.48
10	A	3037	2917	23.89
11	A	3033	2913	36.66
12	A	3013	2894	24.34
13	A	1761	1692	0.59
14	A	1504	1445	8.53
15	A	1495	1436	7.41
16	A	1489	1430	2.60
17	A	1488	1429	11.05
18	A	1474	1416	5.94
19	A	1473	1415	4.59
20	A	1409	1353	0.66
21	A	1409	1353	5.81
22	A	1387	1333	0.63
23	A	1341	1288	0.97
24	A	1334	1281	0.48
25	A	1317	1265	0.04
26	A	1286	1236	3.34
27	A	1250	1201	0.25
28	A	1182	1135	0.05
29	A	1119	1075	1.14
30	A	1108	1064	3.35
31	A	1068	1026	1.96
32	A	1065	1023	0.58
33	A	1044	1003	7.82
34	A	1004	965	38.17
35	A	931	894	6.86
36	A	908	872	2.48
37	A	876	841	0.33
38	A	785	754	0.58
39	A	745	715	2.89
40	A	532	511	0.15
41	A	390	375	1.34
42	A	311	298	0.88
43	A	285	274	1.72
44	A	245	235	0.05
45	A	209	201	0.79
46	A	143	137	0.35
47	A	97	93	0.05
48	A	77	74	0.26

Unscaled Zero Point Vibrational Energy (zpe) 36250.7 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 34815.2 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 HSEh1PBE/6-311G**

A	B	C
0.50243	0.04039	0.03990

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	3.173	0.213	-0.160
C2	1.798	-0.366	-0.216
C3	0.739	0.108	0.435
C4	-0.641	-0.466	0.375
C5	-1.677	0.519	-0.172
C6	-3.086	-0.057	-0.192
H7	3.209	1.095	0.484
H8	3.895	-0.517	0.223
H9	3.522	0.504	-1.157
H10	1.669	-1.250	-0.842
H11	0.864	0.994	1.060
H12	-0.953	-0.776	1.382
H13	-0.636	-1.373	-0.240
H14	-1.381	0.820	-1.183
H15	-1.660	1.432	0.435
H16	-3.809	0.662	-0.586
H17	-3.137	-0.955	-0.816
H18	-3.412	-0.339	0.815

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4933	2.5082	3.9106	4.8601	6.2652	1.0929	1.0959	1.0958	2.2060	2.7262	4.5147	4.1271	4.7065	5.0204	7.0091	6.4508	6.6800
C2	1.4933		1.3302	2.5111	3.5861	4.8936	2.1488	2.1486	2.1489	1.0908	2.0857	3.2078	2.6341	3.5273	3.9517	5.7117	5.0059	5.3111
C3	2.5082	1.3302		1.4952	2.5248	3.8795	2.6610	3.2247	3.2313	2.0831	1.0918	2.1308	2.1307	2.7599	2.7407	4.6935	4.2093	4.1923
C4	3.9106	2.5111	1.4952		1.5301	2.5430	4.1559	4.5391	4.5410	2.7262	2.2054	1.0995	1.0967	2.1507	2.1553	3.4970	2.8089	2.8091
C5	4.8601	3.5861	2.5248	1.5301		1.5221	4.9639	5.6818	5.2924	3.8440	2.8638	2.1481	2.1606	1.0960	1.0970	2.1759	2.1721	2.1721
C6	6.2652	4.8936	3.8795	2.5430	1.5221		6.4355	7.0089	6.7024	4.9455	4.2749	2.7464	2.7815	2.1588	2.1552	1.0934	1.0947	1.0948
H7	1.0929	2.1488	2.6610	4.1559	4.9639	6.4355		1.7714	1.7716	3.1031	2.4174	4.6513	4.6266	4.8907	4.8815	7.1119	6.7948	6.7831
H8	1.0959	2.1486	3.2247	4.5391	5.6818	7.0089	1.7714		1.7571	2.5747	3.4889	4.9919	4.6350	5.6214	5.8916	7.8356	7.1225	7.3338
H9	1.0958	2.1489	3.2313	4.5410	5.2924	6.7024	1.7716	1.7571		2.5713	3.4964	5.3027	4.6540	4.9134	5.5007	7.3549	6.8261	7.2589
H10	2.2060	1.0908	2.0831	2.7262	3.8440	4.9455	3.1031	2.5747	2.5713		3.0499	3.4712	2.3856	3.7015	4.4623	5.8076	4.8154	5.4220
H11	2.7262	2.0857	1.0918	2.2054	2.8638	4.2749	2.4174	3.4889	3.4964	3.0499		2.5566	3.0896	3.1780	2.6373	4.9650	4.8298	4.4856
H12	4.5147	3.2078	2.1308	1.0995	2.1481	2.7464	4.6513	4.9919	5.3027	3.4712	2.5566		1.7582	3.0509	2.5047	3.7544	3.1043	2.5614
H13	4.1271	2.6341	2.1307	1.0967	2.1606	2.7815	4.6266	4.6350	4.6540	2.3856	3.0896	1.7582		2.5004	3.0624	3.7853	2.6004	3.1452
H14	4.7065	3.5273	2.7599	2.1507	1.0960	2.1588	4.8907	5.6214	4.9134	3.7015	3.1780	3.0509	2.5004		1.7524	2.5051	2.5236	3.0758
H15	5.0204	3.9517	2.7407	2.1553	1.0970	2.1552	4.8815	5.8916	5.5007	4.4623	2.6373	2.5047	3.0624	1.7524		2.5000	3.0734	2.5199
H16	7.0091	5.7117	4.6935	3.4970	2.1759	1.0934	7.1119	7.8356	7.3549	5.8076	4.9650	3.7544	3.7853	2.5051	2.5000		1.7662	1.7667
H17	6.4508	5.0059	4.2093	2.8089	2.1721	1.0947	6.7948	7.1225	6.8261	4.8154	4.8298	3.1043	2.6004	2.5236	3.0734	1.7662		1.7655
H18	6.6800	5.3111	4.1923	2.8091	2.1721	1.0948	6.7831	7.3338	7.2589	5.4220	4.4856	2.5614	3.1452	3.0758	2.5199	1.7667	1.7655

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	125.231	C1	C2	H10	116.369
C2	C1	H7	111.437	C2	C1	H8	111.235
C2	C1	H9	111.263	C2	C3	C4	125.334
C2	C3	H11	118.565	C3	C2	H10	118.399
C3	C4	C5	113.135	C3	C4	H12	109.467
C3	C4	H13	109.626	C4	C3	H11	116.097
C4	C5	C6	112.847	C4	C5	H14	108.837
C4	C5	H15	109.138	C5	C4	H12	108.439
C5	C4	H13	109.573	C5	C6	H16	111.540
C5	C6	H17	111.149	C5	C6	H18	111.152
C6	C5	H14	110.023	C6	C5	H15	109.680
H7	C1	H8	108.049	H7	C1	H9	108.074
H8	C1	H9	106.579	H12	C4	H13	106.371
H14	C5	H15	106.085	H16	C6	H17	107.645
H16	C6	H18	107.684	H17	C6	H18	107.479

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.318
2	C	-0.158
3	C	-0.128
4	C	-0.235
5	C	-0.271
6	C	-0.336
7	H	0.120
8	H	0.130
9	H	0.129
10	H	0.101
11	H	0.099
12	H	0.131
13	H	0.120
14	H	0.130
15	H	0.124
16	H	0.124
17	H	0.119
18	H	0.118

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

	x	y	z	Total
	0.043	0.039	-0.050	0.076
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.962	-0.070	-0.687
y	-0.070	-39.923	1.305
z	-0.687	1.305	-40.118

Traceless
	x	y	z
x	1.058	-0.070	-0.687
y	-0.070	-0.382	1.305
z	-0.687	1.305	-0.676

Polar
3z²-r²	-1.352
x²-y²	0.961
xy	-0.070
xz	-0.687
yz	1.305

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

	x	y	z
x	14.201	-0.220	-0.893
y	-0.220	8.978	0.594
z	-0.893	0.594	8.702

<r²> (average value of r²) Å²

<r²>	294.246
(<r²>)^1/2	17.154

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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)