CCCBDB calculation results Page

using model chemistry: G4

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 B3LYP/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at G4

	hartrees
Energy at 0K	-235.639664
Energy at 298.15K	-235.652474
HF Energy	-235.872389
Nuclear repulsion energy	229.513375

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3033	56.56
2	A	3123	3014	11.16
3	A	3113	3004	12.04
4	A	3101	2992	36.89
5	A	3096	2987	55.76
6	A	3072	2964	16.02
7	A	3065	2958	21.72
8	A	3050	2944	8.10
9	A	3028	2922	34.74
10	A	3022	2916	18.95
11	A	3022	2916	33.57
12	A	2999	2894	21.30
13	A	1738	1678	1.80
14	A	1510	1457	3.35
15	A	1500	1447	5.27
16	A	1496	1443	3.27
17	A	1491	1438	0.42
18	A	1483	1431	3.75
19	A	1478	1427	0.17
20	A	1436	1386	9.32
21	A	1411	1362	0.52
22	A	1405	1356	3.33
23	A	1377	1329	0.61
24	A	1324	1278	0.03
25	A	1304	1259	4.38
26	A	1293	1248	4.17
27	A	1256	1212	0.14
28	A	1171	1130	0.60
29	A	1112	1073	0.44
30	A	1064	1027	1.43
31	A	1061	1024	1.07
32	A	1052	1015	1.87
33	A	1019	983	0.34
34	A	999	964	6.83
35	A	916	884	3.10
36	A	898	866	4.78
37	A	872	842	3.29
38	A	749	723	1.61
39	A	723	698	21.65
40	A	570	550	7.18
41	A	473	456	0.70
42	A	365	352	0.02
43	A	287	277	0.04
44	A	245	236	0.01
45	A	201	194	0.04
46	A	139	134	0.24
47	A	93	90	0.02
48	A	56	54	0.09

Unscaled Zero Point Vibrational Energy (zpe) 36198.8 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 34931.9 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 B3LYP/6-31G(2df,p)

A	B	C
0.28499	0.04917	0.04536

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.499	0.939	-0.080
C2	1.998	-0.477	-0.136
C3	0.772	-0.925	0.138
C4	-0.437	-0.135	0.554
C5	-1.596	-0.249	-0.454
C6	-2.852	0.504	-0.008
H7	1.726	1.654	0.208
H8	3.325	1.031	0.637
H9	2.898	1.248	-1.054
H10	2.746	-1.210	-0.435
H11	0.596	-1.997	0.040
H12	-0.188	0.921	0.700
H13	-0.789	-0.504	1.529
H14	-1.259	0.129	-1.427
H15	-1.836	-1.309	-0.607
H16	-3.657	0.406	-0.742
H17	-3.224	0.122	0.949
H18	-2.647	1.573	0.121

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5022	2.5504	3.1903	4.2801	5.3688	1.0921	1.0973	1.0972	2.1914	3.5004	2.7984	3.9349	4.0739	4.9120	6.2150	5.8720	5.1893
C2	1.5022		1.3340	2.5542	3.6149	4.9495	2.1752	2.1519	2.1510	1.0894	2.0755	2.7264	3.2470	3.5558	3.9520	5.7559	5.3672	5.0839
C3	2.5504	1.3340		1.5035	2.5326	3.8983	2.7510	3.2548	3.2656	2.0752	1.0903	2.1561	2.1333	2.7726	2.7399	4.7083	4.2101	4.2350
C4	3.1903	2.5542	1.5035		1.5399	2.5600	2.8285	3.9398	3.9527	3.5027	2.1907	1.0951	1.1002	2.1612	2.1644	3.5132	2.8263	2.8266
C5	4.2801	3.6149	2.5326	1.5399		1.5310	3.8850	5.2002	4.7744	4.4471	2.8465	2.1643	2.1558	1.0969	1.0977	2.1825	2.1814	2.1811
C6	5.3688	4.9495	3.8983	2.5600	1.5310		4.7246	6.2324	5.8910	5.8700	4.2598	2.7874	2.7627	2.1656	2.1629	1.0946	1.0959	1.0958
H7	1.0921	2.1752	2.7510	2.8285	3.8850	4.7246		1.7689	1.7695	3.1073	3.8254	2.1079	3.5677	3.7297	4.7048	5.6072	5.2342	4.3747
H8	1.0973	2.1519	3.2548	3.9398	5.2002	6.2324	1.7689		1.7573	2.5502	4.1196	3.5155	4.4811	5.1077	5.8021	7.1447	6.6191	6.0190
H9	1.0972	2.1510	3.2656	3.9527	4.7744	5.8910	1.7695	1.7573		2.5393	4.1261	3.5650	4.8309	4.3214	5.3995	6.6166	6.5390	5.6775
H10	2.1914	1.0894	2.0752	3.5027	4.4471	5.8700	3.1073	2.5502	2.5393		2.3383	3.8002	4.1055	4.3385	4.5872	6.6117	6.2718	6.0946
H11	3.5004	2.0755	1.0903	2.1907	2.8465	4.2598	3.8254	4.1196	4.1261	2.3383		3.0931	2.5232	3.1802	2.6094	4.9476	4.4624	4.8241
H12	2.7984	2.7264	2.1561	1.0951	2.1643	2.7874	2.1079	3.5155	3.5650	3.8002	3.0931		1.7547	2.5104	3.0662	3.7925	3.1490	2.6092
H13	3.9349	3.2470	2.1333	1.1002	2.1558	2.7627	3.5677	4.4811	4.8309	4.1055	2.5232	1.7547		3.0595	2.5116	3.7701	2.5800	3.1224
H14	4.0739	3.5558	2.7726	2.1612	1.0969	2.1656	3.7297	5.1077	4.3214	4.3385	3.1802	2.5104	3.0595		1.7533	2.5093	3.0833	2.5314
H15	4.9120	3.9520	2.7399	2.1644	1.0977	2.1629	4.7048	5.8021	5.3995	4.5872	2.6094	3.0662	2.5116	1.7533		2.5053	2.5292	3.0815
H16	6.2150	5.7559	4.7083	3.5132	2.1825	1.0946	5.6072	7.1447	6.6166	6.6117	4.9476	3.7925	3.7701	2.5093	2.5053		1.7690	1.7685
H17	5.8720	5.3672	4.2101	2.8263	2.1814	1.0959	5.2342	6.6191	6.5390	6.2718	4.4624	3.1490	2.5800	3.0833	2.5292	1.7690		1.7673
H18	5.1893	5.0839	4.2350	2.8266	2.1811	1.0958	4.3747	6.0190	5.6775	6.0946	4.8241	2.6092	3.1224	2.5314	3.0815	1.7685	1.7673

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	128.073	C1	C2	H10	114.364
C2	C1	H7	112.880	C2	C1	H8	110.718
C2	C1	H9	110.614	C2	C3	C4	128.278
C2	C3	H11	117.512	C3	C2	H10	117.563
C3	C4	C5	112.624	C3	C4	H12	111.028
C3	C4	H13	108.907	C4	C3	H11	114.203
C4	C5	C6	112.954	C4	C5	H14	108.924
C4	C5	H15	109.174	C5	C4	H12	109.366
C5	C4	H13	108.426	C5	C6	H16	111.367
C5	C6	H17	111.177	C5	C6	H18	111.186
C6	C5	H14	109.857	C6	C5	H15	109.582
H7	C1	H8	107.877	H7	C1	H9	107.919
H8	C1	H9	106.577	H12	C4	H13	106.256
H14	C5	H16	93.926	H16	C6	H17	107.723
H16	C6	H18	107.683	H17	C6	H18	107.522

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.434
2	C	-0.031
3	C	-0.037
4	C	-0.224
5	C	-0.150
6	C	-0.379
7	H	0.122
8	H	0.125
9	H	0.124
10	H	0.080
11	H	0.077
12	H	0.096
13	H	0.100
14	H	0.100
15	H	0.095
16	H	0.111
17	H	0.113
18	H	0.113

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

	x	y	z	Total
	-0.039	0.176	-0.021	0.182
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	263.406
(<r²>)^1/2	16.230

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

using model chemistry: G4

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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