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 (C1)

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	-235.612592
Energy at 298.15K	-235.624876
HF Energy	-235.612592
Nuclear repulsion energy	230.500622

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	3160	3033	67.57
2	A	3142	3015	12.06
3	A	3130	3003	18.42
4	A	3121	2995	43.39
5	A	3116	2990	66.52
6	A	3092	2968	15.12
7	A	3091	2966	23.52
8	A	3071	2947	8.10
9	A	3044	2921	46.05
10	A	3042	2919	19.05
11	A	3042	2919	38.68
12	A	3023	2901	21.64
13	A	1757	1686	2.49
14	A	1521	1460	10.32
15	A	1515	1454	10.41
16	A	1509	1448	8.57
17	A	1504	1443	0.02
18	A	1498	1438	8.40
19	A	1491	1431	0.55
20	A	1448	1389	11.08
21	A	1423	1365	5.30
22	A	1415	1357	3.46
23	A	1387	1331	0.25
24	A	1339	1285	0.01
25	A	1308	1255	1.02
26	A	1299	1246	1.55
27	A	1264	1213	0.16
28	A	1180	1132	0.78
29	A	1125	1080	1.24
30	A	1076	1032	2.68
31	A	1071	1028	1.14
32	A	1066	1023	1.23
33	A	1017	976	6.64
34	A	1010	969	1.20
35	A	931	893	4.41
36	A	909	873	7.31
37	A	878	842	4.51
38	A	750	720	2.44
39	A	719	690	39.15
40	A	572	549	7.77
41	A	476	457	1.21
42	A	368	353	0.00
43	A	288	277	0.03
44	A	248	238	0.01
45	A	202	194	0.02
46	A	135	129	0.33
47	A	95	91	0.01
48	A	54	52	0.13

Unscaled Zero Point Vibrational Energy (zpe) 36460.0 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 34987.0 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
0.28437	0.04987	0.04593

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	2.476	0.941	-0.077
C2	1.990	-0.471	-0.139
C3	0.768	-0.928	0.136
C4	-0.437	-0.145	0.555
C5	-1.584	-0.249	-0.452
C6	-2.829	0.507	-0.010
H7	1.700	1.650	0.214
H8	3.300	1.038	0.639
H9	2.871	1.260	-1.048
H10	2.739	-1.202	-0.444
H11	0.601	-2.001	0.032
H12	-0.189	0.909	0.713
H13	-0.789	-0.522	1.526
H14	-1.241	0.128	-1.422
H15	-1.831	-1.306	-0.610
H16	-3.635	0.419	-0.744
H17	-3.208	0.127	0.944
H18	-2.620	1.573	0.122

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4951	2.5411	3.1726	4.2482	5.3234	1.0910	1.0958	1.0956	2.1897	3.4908	2.7800	3.9206	4.0360	4.8877	6.1697	5.8322	5.1390
C2	1.4951		1.3331	2.5451	3.5947	4.9187	2.1698	2.1448	2.1445	1.0899	2.0735	2.7166	3.2400	3.5273	3.9394	5.7267	5.3429	5.0495
C3	2.5411	1.3331		1.4969	2.5178	3.8754	2.7421	3.2451	3.2574	2.0728	1.0907	2.1507	2.1266	2.7525	2.7302	4.6875	4.1921	4.2112
C4	3.1726	2.5451	1.4969		1.5303	2.5431	2.8110	3.9207	3.9353	3.4931	2.1894	1.0947	1.0993	2.1518	2.1564	3.4977	2.8113	2.8118
C5	4.2482	3.5947	2.5178	1.5303		1.5218	3.8516	5.1678	4.7419	4.4274	2.8420	2.1557	2.1492	1.0961	1.0971	2.1763	2.1737	2.1734
C6	5.3234	4.9187	3.8754	2.5431	1.5218		4.6759	6.1863	5.8425	5.8406	4.2490	2.7668	2.7533	2.1584	2.1550	1.0935	1.0948	1.0947
H7	1.0910	2.1698	2.7421	2.8110	3.8516	4.6759		1.7655	1.7659	3.1056	3.8169	2.0889	3.5537	3.6935	4.6781	5.5580	5.1898	4.3210
H8	1.0958	2.1448	3.2451	3.9207	5.1678	6.1863	1.7655		1.7547	2.5499	4.1097	3.4923	4.4654	5.0694	5.7781	7.0988	6.5786	5.9666
H9	1.0956	2.1445	3.2574	3.9353	4.7419	5.8425	1.7659	1.7547		2.5379	4.1177	3.5481	4.8162	4.2816	5.3750	6.5674	6.4966	5.6230
H10	2.1897	1.0899	2.0728	3.4931	4.4274	5.8406	3.1056	2.5499	2.5379		2.3323	3.7907	4.0976	4.3088	4.5747	6.5838	6.2497	6.0614
H11	3.4908	2.0735	1.0907	2.1894	2.8420	4.2490	3.8169	4.1097	4.1177	2.3323		3.0914	2.5198	3.1682	2.6093	4.9394	4.4568	4.8120
H12	2.7800	2.7166	2.1507	1.0947	2.1557	2.7668	2.0889	3.4923	3.5481	3.7907	3.0914		1.7518	2.5055	3.0590	3.7735	3.1272	2.5883
H13	3.9206	3.2400	2.1266	1.0993	2.1492	2.7533	3.5537	4.4654	4.8162	4.0976	2.5198	1.7518		3.0524	2.5028	3.7600	2.5712	3.1166
H14	4.0360	3.5273	2.7525	2.1518	1.0961	2.1584	3.6935	5.0694	4.2816	4.3088	3.1682	2.5055	3.0524		1.7506	2.5051	3.0768	2.5252
H15	4.8877	3.9394	2.7302	2.1564	1.0971	2.1550	4.6781	5.7781	5.3750	4.5747	2.6093	3.0590	2.5028	1.7506		2.4996	2.5227	3.0744
H16	6.1697	5.7267	4.6875	3.4977	2.1763	1.0935	5.5580	7.0988	6.5674	6.5838	4.9394	3.7735	3.7600	2.5051	2.4996		1.7654	1.7648
H17	5.8322	5.3429	4.1921	2.8113	2.1737	1.0948	5.1898	6.5786	6.4966	6.2497	4.4568	3.1272	2.5712	3.0768	2.5227	1.7654		1.7645
H18	5.1390	5.0495	4.2112	2.8118	2.1734	1.0947	4.3210	5.9666	5.6230	6.0614	4.8120	2.5883	3.1166	2.5252	3.0744	1.7648	1.7645

picture of (Z)-hex-2-ene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.830	C1	C2	H10	114.896
C2	C1	H7	113.149	C2	C1	H8	110.815
C2	C1	H9	110.794	C2	C3	C4	128.045
C2	C3	H11	117.272	C3	C2	H10	117.273
C3	C4	C5	112.550	C3	C4	H12	111.223
C3	C4	H13	109.033	C4	C3	H11	114.676
C4	C5	C6	112.864	C4	C5	H14	108.910
C4	C5	H15	109.213	C5	C4	H12	109.296
C5	C4	H13	108.521	C5	C6	H16	111.590
C5	C6	H17	111.302	C5	C6	H18	111.286
C6	C5	H14	110.009	C6	C5	H15	109.685
H7	C1	H8	107.671	H7	C1	H9	107.715
H8	C1	H9	106.397	H12	C4	H13	105.969
H14	C5	H16	94.063	H16	C6	H17	107.554
H16	C6	H18	107.506	H17	C6	H18	107.390

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.699
2	C	-0.186
3	C	-0.172
4	C	-0.489
5	C	-0.436
6	C	-0.662
7	H	0.229
8	H	0.233
9	H	0.232
10	H	0.197
11	H	0.196
12	H	0.221
13	H	0.228
14	H	0.226
15	H	0.217
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
	-0.023	0.179	-0.033	0.184
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.035	0.823	-0.642
y	0.823	-39.218	0.025
z	-0.642	0.025	-41.362

Traceless
	x	y	z
x	1.255	0.823	-0.642
y	0.823	0.981	0.025
z	-0.642	0.025	-2.236

Polar
3z²-r²	-4.471
x²-y²	0.183
xy	0.823
xz	-0.642
yz	0.025

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

	x	y	z
x	13.365	0.677	-0.616
y	0.677	9.505	0.043
z	-0.616	0.043	8.059

<r²> (average value of r²) Å²

<r²>	260.978
(<r²>)^1/2	16.155

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All results from a given calculation for C6H12 ((Z)-hex-2-ene)

using model chemistry: HSEh1PBE/6-311G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for C₆H₁₂ ((Z)-hex-2-ene)