CCCBDB calculation results Page

using model chemistry: HSEh1PBE/cc-pVDZ

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/cc-pVDZ

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/cc-pVDZ

	hartrees
Energy at 0K	-235.580093
Energy at 298.15K	-235.592392
HF Energy	-235.580093
Nuclear repulsion energy	229.923981

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3053	48.05
2	A	3157	3036	7.88
3	A	3143	3023	10.22
4	A	3138	3019	29.72
5	A	3130	3010	44.67
6	A	3106	2988	15.99
7	A	3101	2983	20.84
8	A	3080	2962	5.58
9	A	3048	2931	25.78
10	A	3045	2929	28.50
11	A	3044	2928	38.13
12	A	3025	2910	20.81
13	A	1764	1697	2.71
14	A	1480	1424	5.66
15	A	1469	1413	7.68
16	A	1465	1409	2.40
17	A	1463	1407	3.22
18	A	1454	1399	1.03
19	A	1451	1395	5.29
20	A	1427	1372	10.89
21	A	1399	1346	2.81
22	A	1384	1332	1.65
23	A	1366	1314	0.40
24	A	1314	1264	0.03
25	A	1287	1238	1.59
26	A	1277	1228	4.63
27	A	1242	1195	0.09
28	A	1168	1123	0.36
29	A	1118	1075	0.81
30	A	1082	1041	1.74
31	A	1058	1018	2.60
32	A	1048	1008	0.63
33	A	1016	977	6.26
34	A	1008	970	1.23
35	A	934	899	5.16
36	A	907	872	6.29
37	A	871	838	3.71
38	A	752	724	2.10
39	A	720	692	28.87
40	A	571	549	8.23
41	A	474	456	0.96
42	A	367	353	0.02
43	A	286	276	0.04
44	A	252	242	0.00
45	A	202	194	0.07
46	A	143	137	0.35
47	A	97	93	0.01
48	A	56	54	0.14

Unscaled Zero Point Vibrational Energy (zpe) 36278.9 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 34896.6 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/cc-pVDZ

A	B	C
0.28531	0.04958	0.04567

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.485	0.937	-0.082
C2	1.997	-0.475	-0.133
C3	0.766	-0.925	0.140
C4	-0.435	-0.129	0.544
C5	-1.595	-0.259	-0.445
C6	-2.835	0.506	-0.010
H7	1.699	1.653	0.197
H8	3.309	1.042	0.644
H9	2.893	1.247	-1.060
H10	2.749	-1.218	-0.425
H11	0.595	-2.005	0.046
H12	-0.179	0.936	0.669
H13	-0.781	-0.477	1.536
H14	-1.261	0.093	-1.436
H15	-1.842	-1.328	-0.573
H16	-3.654	0.397	-0.738
H17	-3.205	0.149	0.965
H18	-2.624	1.583	0.094

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4947	2.5441	3.1708	4.2672	5.3382	1.0986	1.1034	1.1032	2.1983	3.4993	2.7676	3.9097	4.0714	4.9090	6.1977	5.8392	5.1529
C2	1.4947		1.3391	2.5486	3.6123	4.9330	2.1734	2.1506	2.1502	1.0965	2.0833	2.7147	3.2413	3.5549	3.9580	5.7505	5.3538	5.0643
C3	2.5441	1.3391		1.4971	2.5222	3.8789	2.7421	3.2542	3.2677	2.0822	1.0974	2.1536	2.1317	2.7626	2.7343	4.6971	4.1962	4.2180
C4	3.1708	2.5486	1.4971		1.5303	2.5444	2.8014	3.9239	3.9417	3.5020	2.1982	1.1022	1.1068	2.1574	2.1610	3.5051	2.8159	2.8155
C5	4.2672	3.6123	2.5222	1.5303		1.5212	3.8625	5.1892	4.7733	4.4486	2.8436	2.1624	2.1531	1.1039	1.1047	2.1813	2.1787	2.1784
C6	5.3382	4.9330	3.8789	2.5444	1.5212		4.6818	6.2023	5.8702	5.8593	4.2522	2.7757	2.7535	2.1639	2.1610	1.1007	1.1025	1.1023
H7	1.0986	2.1734	2.7421	2.8014	3.8625	4.6818		1.7788	1.7796	3.1192	3.8238	2.0647	3.5328	3.7228	4.6927	5.5775	5.1870	4.3252
H8	1.1034	2.1506	3.2542	3.9239	5.1892	6.2023	1.7788		1.7654	2.5620	4.1241	3.4894	4.4532	5.1098	5.7997	7.1283	6.5831	5.9832
H9	1.1032	2.1502	3.2677	3.9417	4.7733	5.8702	1.7796	1.7654		2.5493	4.1321	3.5380	4.8171	4.3271	5.4117	6.6097	6.5183	5.6462
H10	2.1983	1.0965	2.0822	3.5020	4.4486	5.8593	3.1192	2.5620	2.5493		2.3408	3.7959	4.1054	4.3385	4.5950	6.6114	6.2653	6.0819
H11	3.4993	2.0833	1.0974	2.1982	2.8436	4.2522	3.8238	4.1241	4.1321	2.3408		3.1047	2.5399	3.1694	2.6044	4.9443	4.4643	4.8214
H12	2.7676	2.7147	2.1536	1.1022	2.1624	2.7757	2.0647	3.4894	3.5380	3.7959	3.1047		1.7641	2.5126	3.0723	3.7881	3.1413	2.5943
H13	3.9097	3.2413	2.1317	1.1068	2.1531	2.7535	3.5328	4.4532	4.8171	4.1054	2.5399	1.7641		3.0646	2.5105	3.7675	2.5685	3.1184
H14	4.0714	3.5549	2.7626	2.1574	1.1039	2.1639	3.7228	5.1098	4.3271	4.3385	3.1694	2.5126	3.0646		1.7617	2.5117	3.0899	2.5337
H15	4.9090	3.9580	2.7343	2.1610	1.1047	2.1610	4.6927	5.7997	5.4117	4.5950	2.6044	3.0723	2.5105	1.7617		2.5078	2.5310	3.0878
H16	6.1977	5.7505	4.6971	3.5051	2.1813	1.1007	5.5775	7.1283	6.6097	6.6114	4.9443	3.7881	3.7675	2.5117	2.5078		1.7780	1.7774
H17	5.8392	5.3538	4.1962	2.8159	2.1787	1.1025	5.1870	6.5831	6.5183	6.2653	4.4643	3.1413	2.5685	3.0899	2.5310	1.7780		1.7758
H18	5.1529	5.0643	4.2180	2.8155	2.1784	1.1023	4.3252	5.9832	5.6462	6.0819	4.8214	2.5943	3.1184	2.5337	3.0878	1.7774	1.7758

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	127.643	C1	C2	H10	115.205
C2	C1	H7	112.987	C2	C1	H8	110.838
C2	C1	H9	110.821	C2	C3	C4	127.857
C2	C3	H11	117.181	C3	C2	H10	117.151
C3	C4	C5	112.837	C3	C4	H12	110.986
C3	C4	H13	108.982	C4	C3	H11	114.954
C4	C5	C6	112.984	C4	C5	H14	108.894
C4	C5	H15	109.121	C5	C4	H12	109.381
C5	C4	H13	108.397	C5	C6	H16	111.598
C5	C6	H17	111.283	C5	C6	H18	111.263
C6	C5	H14	110.023	C6	C5	H15	109.746
H7	C1	H8	107.769	H7	C1	H9	107.855
H8	C1	H9	106.279	H12	C4	H13	105.994
H14	C5	H16	93.956	H16	C6	H17	107.614
H16	C6	H18	107.568	H17	C6	H18	107.303

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.041
2	C	-0.115
3	C	-0.068
4	C	-0.020
5	C	-0.109
6	C	-0.074
7	H	0.041
8	H	0.057
9	H	0.056
10	H	0.008
11	H	0.005
12	H	0.026
13	H	0.043
14	H	0.039
15	H	0.034
16	H	0.040
17	H	0.040
18	H	0.040

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

	x	y	z	Total
	-0.036	0.229	-0.018	0.232
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.590	0.851	-0.580
y	0.851	-39.096	0.006
z	-0.580	0.006	-40.884

Traceless
	x	y	z
x	1.400	0.851	-0.580
y	0.851	0.641	0.006
z	-0.580	0.006	-2.041

Polar
3z²-r²	-4.082
x²-y²	0.506
xy	0.851
xz	-0.580
yz	0.006

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

	x	y	z
x	13.415	0.665	-0.652
y	0.665	9.544	0.058
z	-0.652	0.058	7.873

<r²> (average value of r²) Å²

<r²>	262.005
(<r²>)^1/2	16.187

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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