CCCBDB calculation results Page

using model chemistry: HF/6-31G

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 HF/6-31G

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

Geometric Data calculated at HF/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-234.085496
Energy at 298.15K	-234.098154
HF Energy	-234.085496
Nuclear repulsion energy	230.341484

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 HF/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3324	3001	72.60
2	A	3293	2973	19.09
3	A	3285	2966	19.58
4	A	3253	2937	90.26
5	A	3252	2936	63.28
6	A	3236	2922	2.79
7	A	3225	2912	36.69
8	A	3209	2898	10.55
9	A	3182	2873	13.38
10	A	3180	2871	45.70
11	A	3177	2869	64.47
12	A	3163	2856	27.05
13	A	1895	1711	0.82
14	A	1668	1506	9.44
15	A	1657	1496	4.41
16	A	1657	1496	8.19
17	A	1653	1493	1.04
18	A	1647	1487	5.86
19	A	1645	1485	3.24
20	A	1593	1438	7.17
21	A	1579	1426	0.31
22	A	1577	1424	8.03
23	A	1527	1378	0.42
24	A	1460	1318	2.03
25	A	1456	1315	0.04
26	A	1434	1294	0.90
27	A	1392	1257	0.14
28	A	1299	1173	0.95
29	A	1233	1113	1.27
30	A	1210	1092	1.33
31	A	1180	1066	1.52
32	A	1153	1041	1.82
33	A	1131	1021	2.31
34	A	1080	975	4.26
35	A	997	900	1.72
36	A	980	885	11.01
37	A	958	865	5.38
38	A	830	749	4.58
39	A	803	725	37.37
40	A	630	569	6.93
41	A	518	468	0.87
42	A	402	363	0.01
43	A	312	282	0.02
44	A	250	225	0.00
45	A	220	198	0.01
46	A	118	107	0.25
47	A	95	86	0.01
48	A	47	42	0.08

Unscaled Zero Point Vibrational Energy (zpe) 39031.0 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 35241.1 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 HF/6-31G

A	B	C
0.28663	0.04935	0.04556

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

Geometric Data calculated at HF/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.496	0.939	-0.078
C2	1.993	-0.477	-0.135
C3	0.773	-0.925	0.133
C4	-0.439	-0.139	0.557
C5	-1.588	-0.238	-0.462
C6	-2.849	0.498	-0.003
H7	1.731	1.649	0.203
H8	3.308	1.028	0.638
H9	2.891	1.242	-1.043
H10	2.734	-1.201	-0.431
H11	0.601	-1.985	0.033
H12	-0.195	0.904	0.717
H13	-0.790	-0.522	1.514
H14	-1.253	0.164	-1.413
H15	-1.823	-1.285	-0.637
H16	-3.642	0.414	-0.738
H17	-3.220	0.092	0.932
H18	-2.651	1.554	0.150

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5032	2.5472	3.1905	4.2678	5.3637	1.0809	1.0863	1.0862	2.1814	3.4860	2.8065	3.9324	4.0540	4.8899	6.1955	5.8663	5.1885
C2	1.5032		1.3273	2.5508	3.6040	4.9409	2.1681	2.1424	2.1413	1.0776	2.0593	2.7242	3.2350	3.5465	3.9328	5.7367	5.3517	5.0764
C3	2.5472	1.3273		1.5052	2.5298	3.8939	2.7476	3.2400	3.2507	2.0592	1.0784	2.1508	2.1243	2.7709	2.7312	4.6949	4.1975	4.2272
C4	3.1905	2.5508	1.5052		1.5389	2.5551	2.8340	3.9256	3.9442	3.4886	2.1828	1.0836	1.0889	2.1527	2.1571	3.4989	2.8161	2.8152
C5	4.2678	3.6040	2.5298	1.5389		1.5305	3.8756	5.1757	4.7532	4.4281	2.8447	2.1531	2.1498	1.0860	1.0870	2.1725	2.1718	2.1719
C6	5.3637	4.9409	3.8939	2.5551	1.5305		4.7268	6.2132	5.8807	5.8514	4.2516	2.7796	2.7535	2.1560	2.1529	1.0844	1.0854	1.0854
H7	1.0809	2.1681	2.7476	2.8340	3.8756	4.7268		1.7503	1.7501	3.0868	3.8095	2.1283	3.5757	3.7036	4.6844	5.5925	5.2413	4.3830
H8	1.0863	2.1424	3.2400	3.9256	5.1757	6.2132	1.7503		1.7454	2.5375	4.0952	3.5066	4.4680	5.0748	5.7709	7.1115	6.6018	6.0021
H9	1.0862	2.1413	3.2507	3.9442	4.7532	5.8807	1.7501	1.7454		2.5230	4.1008	3.5690	4.8165	4.2974	5.3639	6.5921	6.5248	5.6774
H10	2.1814	1.0776	2.0592	3.4886	4.4281	5.8514	3.0868	2.5375	2.5230		2.3192	3.7855	4.0821	4.3263	4.5622	6.5842	6.2437	6.0764
H11	3.4860	2.0593	1.0784	2.1828	2.8447	4.2516	3.8095	4.0952	4.1008	2.3192		3.0745	2.5042	3.1858	2.6110	4.9356	4.4418	4.8083
H12	2.8065	2.7242	2.1508	1.0836	2.1531	2.7796	2.1283	3.5066	3.5690	3.7855	3.0745		1.7383	2.4908	3.0457	3.7732	3.1395	2.6025
H13	3.9324	3.2350	2.1243	1.0889	2.1498	2.7535	3.5757	4.4680	4.8165	4.0821	2.5042	1.7383		3.0417	2.5054	3.7526	2.5732	3.1034
H14	4.0540	3.5465	2.7709	2.1527	1.0860	2.1560	3.7036	5.0748	4.2974	4.3263	3.1858	2.4908	3.0417		1.7399	2.4954	3.0624	2.5165
H15	4.8899	3.9328	2.7312	2.1571	1.0870	2.1529	4.6844	5.7709	5.3639	4.5622	2.6110	3.0457	2.5054	1.7399		2.4914	2.5125	3.0606
H16	6.1955	5.7367	4.6949	3.4989	2.1725	1.0844	5.5925	7.1115	6.5921	6.5842	4.9356	3.7732	3.7526	2.4954	2.4914		1.7529	1.7525
H17	5.8663	5.3517	4.1975	2.8161	2.1718	1.0854	5.2413	6.6018	6.5248	6.2437	4.4418	3.1395	2.5732	3.0624	2.5125	1.7529		1.7532
H18	5.1885	5.0764	4.2272	2.8152	2.1719	1.0854	4.3830	6.0021	5.6774	6.0764	4.8083	2.6025	3.1034	2.5165	3.0606	1.7525	1.7532

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	128.189	C1	C2	H10	114.393
C2	C1	H7	113.055	C2	C1	H8	110.625
C2	C1	H9	110.545	C2	C3	C4	128.341
C2	C3	H11	117.365	C3	C2	H10	117.417
C3	C4	C5	112.409	C3	C4	H12	111.317
C3	C4	H13	108.891	C4	C3	H11	114.292
C4	C5	C6	112.700	C4	C5	H14	108.971
C4	C5	H15	109.258	C5	C4	H12	109.140
C5	C4	H13	108.579	C5	C6	H16	111.217
C5	C6	H17	111.101	C5	C6	H18	111.110
C6	C5	H14	109.812	C6	C5	H15	109.507
H7	C1	H8	107.730	H7	C1	H9	107.724
H8	C1	H9	106.911	H12	C4	H13	106.285
H14	C5	H16	93.985	H16	C6	H17	107.777
H16	C6	H18	107.742	H17	C6	H18	107.729

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.494
2	C	-0.161
3	C	-0.149
4	C	-0.344
5	C	-0.293
6	C	-0.453
7	H	0.163
8	H	0.164
9	H	0.163
10	H	0.161
11	H	0.162
12	H	0.160
13	H	0.161
14	H	0.158
15	H	0.150
16	H	0.153
17	H	0.149
18	H	0.149

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

	x	y	z	Total
	-0.025	0.160	-0.028	0.164
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.473	0.694	-0.624
y	0.694	-39.591	0.106
z	-0.624	0.106	-41.718

Traceless
	x	y	z
x	1.182	0.694	-0.624
y	0.694	1.005	0.106
z	-0.624	0.106	-2.186

Polar
3z²-r²	-4.373
x²-y²	0.118
xy	0.694
xz	-0.624
yz	0.106

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

	x	y	z
x	12.134	0.807	-0.716
y	0.807	8.465	-0.020
z	-0.716	-0.020	7.036

<r²> (average value of r²) Å²

<r²>	262.842
(<r²>)^1/2	16.212

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

using model chemistry: HF/6-31G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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