CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-615.020633
Energy at 298.15K	-615.027966
HF Energy	-615.020633
Nuclear repulsion energy	205.726924

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'	3348	3022	8.50
2	A'	3297	2976	22.80
3	A'	3259	2941	24.79
4	A'	3241	2926	26.08
5	A'	3177	2868	38.94
6	A'	1919	1732	1.85
7	A'	1620	1462	9.42
8	A'	1611	1455	1.82
9	A'	1553	1401	3.71
10	A'	1465	1322	37.51
11	A'	1448	1307	12.66
12	A'	1423	1284	2.63
13	A'	1206	1089	0.69
14	A'	1117	1009	11.38
15	A'	983	887	8.78
16	A'	763	688	30.24
17	A'	627	566	8.61
18	A'	359	324	1.82
19	A'	186	168	0.86
20	A"	3293	2972	11.52
21	A"	3230	2916	34.60
22	A"	1608	1452	5.55
23	A"	1317	1189	2.84
24	A"	1182	1067	3.03
25	A"	1103	995	36.75
26	A"	1048	946	0.06
27	A"	812	733	0.39
28	A"	257	232	4.94
29	A"	213	192	0.80
30	A"	112	101	1.86

Unscaled Zero Point Vibrational Energy (zpe) 23387.9 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 21110.0 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 HF/6-31G**

A	B	C
0.35889	0.05966	0.05213

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

Geometric Data calculated at HF/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.311	0.274	0.000
C2	0.000	1.006	0.000
C3	1.216	0.500	0.000
C4	2.475	1.320	0.000
Cl5	-1.184	-1.514	0.000
H6	-1.890	0.533	0.875
H7	-1.890	0.533	-0.875
H8	-0.130	2.079	0.000
H9	1.343	-0.569	0.000
H10	2.263	2.383	0.000
H11	3.080	1.093	0.874
H12	3.080	1.093	-0.874

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5013	2.5367	3.9271	1.7927	1.0814	1.0814	2.1567	2.7848	4.1496	4.5510	4.5510
C2	1.5013		1.3169	2.4944	2.7848	2.1363	2.1363	1.0807	2.0702	2.6489	3.2026	3.2026
C3	2.5367	1.3169		1.5019	3.1336	3.2274	3.2274	2.0747	1.0768	2.1544	2.1423	2.1423
C4	3.9271	2.4944	1.5019		4.6280	4.5209	4.5209	2.7133	2.2014	1.0844	1.0868	1.0868
Cl5	1.7927	2.7848	3.1336	4.6280		2.3358	2.3358	3.7446	2.6988	5.2032	5.0741	5.0741
H6	1.0814	2.1363	3.2274	4.5209	2.3358		1.7509	2.5008	3.5268	4.6302	5.0017	5.2988
H7	1.0814	2.1363	3.2274	4.5209	2.3358	1.7509		2.5008	3.5268	4.6302	5.2988	5.0017
H8	2.1567	1.0807	2.0747	2.7133	3.7446	2.5008	2.5008		3.0304	2.4125	3.4699	3.4699
H9	2.7848	2.0702	1.0768	2.2014	2.6988	3.5268	3.5268	3.0304		3.0919	2.5577	2.5577
H10	4.1496	2.6489	2.1544	1.0844	5.2032	4.6302	4.6302	2.4125	3.0919		1.7591	1.7591
H11	4.5510	3.2026	2.1423	1.0868	5.0741	5.0017	5.2988	3.4699	2.5577	1.7591		1.7476
H12	4.5510	3.2026	2.1423	1.0868	5.0741	5.2988	5.0017	3.4699	2.5577	1.7591	1.7476

picture of 2-Butene, 1-chloro- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.224	C1	C2	H8	112.262
C2	C1	Cl5	115.145	C2	C1	H6	110.557
C2	C1	H7	110.557	C2	C3	C4	124.351
C2	C3	H9	119.394	C3	C2	H8	119.514
C3	C4	H10	111.801	C3	C4	H11	110.679
C3	C4	H12	110.679	C4	C3	H9	116.256
Cl5	C1	H6	106.063	Cl5	C1	H7	106.063
H6	C1	H7	108.100	H10	C4	H11	108.239
H10	C4	H12	108.239	H11	C4	H12	107.036

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.305
2	C	-0.142
3	C	-0.105
4	C	-0.359
5	Cl	-0.105
6	H	0.174
7	H	0.174
8	H	0.134
9	H	0.158
10	H	0.120
11	H	0.128
12	H	0.128

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

	x	y	z	Total
	0.368	2.189	0.000	2.220
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.891	-2.949	0.000
y	-2.949	-39.215	0.000
z	0.000	0.000	-39.652

Traceless
	x	y	z
x	3.543	-2.949	0.000
y	-2.949	-1.444	0.000
z	0.000	0.000	-2.099

Polar
3z²-r²	-4.198
x²-y²	3.325
xy	-2.949
xz	0.000
yz	0.000

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

	x	y	z
x	9.367	0.188	0.000
y	0.188	8.128	0.000
z	0.000	0.000	4.816

<r²> (average value of r²) Å²

<r²>	210.516
(<r²>)^1/2	14.509

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-615.023176
Energy at 298.15K	-615.030485
HF Energy	-615.023176
Nuclear repulsion energy	201.716520

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	3336	3011	22.55
2	A	3321	2998	2.09
3	A	3304	2982	25.95
4	A	3264	2946	15.95
5	A	3260	2943	25.39
6	A	3232	2917	32.38
7	A	3178	2869	36.96
8	A	1907	1721	10.71
9	A	1621	1463	10.12
10	A	1615	1458	2.66
11	A	1607	1451	6.34
12	A	1552	1401	3.17
13	A	1469	1326	16.06
14	A	1449	1308	1.56
15	A	1408	1271	57.48
16	A	1309	1182	1.33
17	A	1218	1099	1.03
18	A	1180	1065	2.64
19	A	1158	1045	3.23
20	A	1107	999	37.35
21	A	1033	932	5.48
22	A	970	875	2.38
23	A	878	793	15.28
24	A	747	674	82.73
25	A	528	476	1.95
26	A	382	345	4.16
27	A	298	269	2.28
28	A	218	197	0.86
29	A	170	153	2.20
30	A	93	84	0.47

Unscaled Zero Point Vibrational Energy (zpe) 23404.6 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 21125.0 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 HF/6-31G**

A	B	C
0.50321	0.04892	0.04718

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	-0.775	0.816	0.126
C2	0.524	0.150	0.443
C3	1.598	0.249	-0.317
C4	2.927	-0.380	-0.016
Cl5	-2.102	-0.390	-0.109
H6	-1.109	1.452	0.932
H7	-0.721	1.392	-0.785
H8	0.552	-0.425	1.355
H9	1.541	0.821	-1.231
H10	2.901	-0.940	0.911
H11	3.219	-1.057	-0.815
H12	3.703	0.376	0.062

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4936	2.4790	3.8924	1.8084	1.0801	1.0789	2.1929	2.6836	4.1489	4.5099	4.4998
C2	1.4936		1.3192	2.5030	2.7373	2.1450	2.1449	1.0781	2.0706	2.6569	3.2096	3.2097
C3	2.4790	1.3192		1.5007	3.7604	3.2146	2.6271	2.0840	1.0802	2.1498	2.1405	2.1428
C4	3.8924	2.5030	1.5007		5.0295	4.5326	4.1275	2.7429	2.2001	1.0840	1.0867	1.0868
Cl5	1.8084	2.7373	3.7604	5.0295		2.3367	2.3534	3.0307	3.9996	5.1358	5.4087	5.8579
H6	1.0801	2.1450	3.2146	4.5326	2.3367		1.7614	2.5413	3.4782	4.6698	5.2988	5.0072
H7	1.0789	2.1449	2.6271	4.1275	2.3534	1.7614		3.0819	2.3747	4.6300	4.6388	4.6177
H8	2.1929	1.0781	2.0840	2.7429	3.0307	2.5413	3.0819		3.0362	2.4462	3.4961	3.4991
H9	2.6836	2.0706	1.0802	2.2001	3.9996	3.4782	2.3747	3.0362		3.0894	2.5529	2.5587
H10	4.1489	2.6569	2.1498	1.0840	5.1358	4.6698	4.6300	2.4462	3.0894		1.7593	1.7596
H11	4.5099	3.2096	2.1405	1.0867	5.4087	5.2988	4.6388	3.4961	2.5529	1.7593		1.7486
H12	4.4998	3.2097	2.1428	1.0868	5.8579	5.0072	4.6177	3.4991	2.5587	1.7596	1.7486

picture of 2-Butene, 1-chloro- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.489	C1	C2	H8	116.078
C2	C1	Cl5	111.634	C2	C1	H6	111.905
C2	C1	H7	111.975	C2	C3	C4	125.025
C2	C3	H9	118.971	C3	C2	H8	120.429
C3	C4	H10	111.543	C3	C4	H11	110.625
C3	C4	H12	110.800	C4	C3	H9	116.003
Cl5	C1	H6	105.186	Cl5	C1	H7	106.437
H6	C1	H7	109.343	H10	C4	H11	108.288
H10	C4	H12	108.306	H11	C4	H12	107.127

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.313
2	C	-0.114
3	C	-0.106
4	C	-0.360
5	Cl	-0.119
6	H	0.176
7	H	0.172
8	H	0.145
9	H	0.131
10	H	0.127
11	H	0.132
12	H	0.128

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

	x	y	z	Total
	2.382	1.401	0.191	2.770
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.824	-2.097	-1.140
y	-2.097	-37.939	-0.979
z	-1.140	-0.979	-37.425

Traceless
	x	y	z
x	-3.142	-2.097	-1.140
y	-2.097	1.185	-0.979
z	-1.140	-0.979	1.957

Polar
3z²-r²	3.914
x²-y²	-2.884
xy	-2.097
xz	-1.140
yz	-0.979

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

	x	y	z
x	10.848	0.467	-0.976
y	0.467	5.977	-0.355
z	-0.976	-0.355	6.219

<r²> (average value of r²) Å²

<r²>	231.590
(<r²>)^1/2	15.218

All results from a given calculation for CH₂ClCHCHCH₃ (2-Butene, 1-chloro-)

using model chemistry: HF/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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All results from a given calculation for CH2ClCHCHCH3 (2-Butene, 1-chloro-)

using model chemistry: HF/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₂ClCHCHCH₃ (2-Butene, 1-chloro-)