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 mPW1PW91/3-21G*

	hartrees
Energy at 0K	-613.845168
Energy at 298.15K	-613.852311
HF Energy	-613.845168
Nuclear repulsion energy	205.423415

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 mPW1PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3041	5.86
2	A'	3166	3006	7.15
3	A'	3147	2989	12.36
4	A'	3101	2944	12.32
5	A'	3061	2907	19.48
6	A'	1776	1686	0.86
7	A'	1559	1481	16.17
8	A'	1528	1451	6.27
9	A'	1469	1395	6.80
10	A'	1382	1312	1.23
11	A'	1371	1302	12.25
12	A'	1325	1258	7.08
13	A'	1143	1086	3.83
14	A'	1061	1007	11.63
15	A'	936	889	11.36
16	A'	712	676	19.74
17	A'	593	563	6.84
18	A'	347	329	0.84
19	A'	183	174	0.94
20	A"	3149	2990	3.61
21	A"	3117	2960	14.60
22	A"	1551	1472	11.01
23	A"	1256	1192	0.99
24	A"	1115	1059	0.91
25	A"	1016	965	55.82
26	A"	968	920	0.15
27	A"	757	719	0.81
28	A"	243	231	7.07
29	A"	203	193	1.77
30	A"	115	109	1.59

Unscaled Zero Point Vibrational Energy (zpe) 22275.4 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 21152.7 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 mPW1PW91/3-21G*

A	B	C
0.34308	0.06083	0.05269

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.322	0.315	0.000
C2	0.000	1.027	0.000
C3	1.205	0.469	0.000
C4	2.493	1.245	0.000
Cl5	-1.184	-1.489	0.000
H6	-1.904	0.577	0.888
H7	-1.904	0.577	-0.888
H8	-0.098	2.112	0.000
H9	1.288	-0.614	0.000
H10	2.309	2.324	0.000
H11	3.094	0.996	0.883
H12	3.094	0.996	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5015	2.5322	3.9265	1.8092	1.0935	1.0935	2.1740	2.7705	4.1494	4.5547	4.5547
C2	1.5015		1.3283	2.5023	2.7806	2.1490	2.1490	1.0896	2.0864	2.6481	3.2177	3.2177
C3	2.5322	1.3283		1.5030	3.0896	3.2360	3.2360	2.0975	1.0869	2.1578	2.1503	2.1503
C4	3.9265	2.5023	1.5030		4.5821	4.5355	4.5355	2.7323	2.2160	1.0940	1.0969	1.0969
Cl5	1.8092	2.7806	3.0896	4.5821		2.3605	2.3605	3.7611	2.6222	5.1708	5.0259	5.0259
H6	1.0935	2.1490	3.2360	4.5355	2.3605		1.7758	2.5315	3.5209	4.6469	5.0161	5.3195
H7	1.0935	2.1490	3.2360	4.5355	2.3605	1.7758		2.5315	3.5209	4.6469	5.3195	5.0161
H8	2.1740	1.0896	2.0975	2.7323	3.7611	2.5315	2.5315		3.0588	2.4166	3.4952	3.4952
H9	2.7705	2.0864	1.0869	2.2160	2.6222	3.5209	3.5209	3.0588		3.1105	2.5762	2.5762
H10	4.1494	2.6481	2.1578	1.0940	5.1708	4.6469	4.6469	2.4166	3.1105		1.7771	1.7771
H11	4.5547	3.2177	2.1503	1.0969	5.0259	5.0161	5.3195	3.4952	2.5762	1.7771		1.7658
H12	4.5547	3.2177	2.1503	1.0969	5.0259	5.3195	5.0161	3.4952	2.5762	1.7771	1.7658

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	126.874	C1	C2	H8	113.116
C2	C1	Cl5	113.935	C2	C1	H6	110.835
C2	C1	H7	110.835	C2	C3	C4	124.090
C2	C3	H9	119.169	C3	C2	H8	120.010
C3	C4	H10	111.409	C3	C4	H11	110.629
C3	C4	H12	110.629	C4	C3	H9	116.740
Cl5	C1	H6	106.186	Cl5	C1	H7	106.186
H6	C1	H7	108.574	H10	C4	H11	108.414
H10	C4	H12	108.414	H11	C4	H12	107.209

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.584
2	C	-0.199
3	C	-0.194
4	C	-0.676
5	Cl	-0.053
6	H	0.278
7	H	0.278
8	H	0.224
9	H	0.242
10	H	0.221
11	H	0.233
12	H	0.233

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

	x	y	z	Total
	0.350	2.069	0.000	2.098
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.960	-2.628	0.000
y	-2.628	-38.187	0.000
z	0.000	0.000	-39.621

Traceless
	x	y	z
x	3.944	-2.628	0.000
y	-2.628	-0.897	0.000
z	0.000	0.000	-3.048

Polar
3z²-r²	-6.095
x²-y²	3.227
xy	-2.628
xz	0.000
yz	0.000

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

	x	y	z
x	9.189	0.307	0.000
y	0.307	7.938	0.000
z	0.000	0.000	4.390

<r²> (average value of r²) Å²

<r²>	208.463
(<r²>)^1/2	14.438

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/3-21G*

	hartrees
Energy at 0K	-613.846828
Energy at 298.15K	-613.853905
HF Energy	-613.846828
Nuclear repulsion energy	200.824898

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 mPW1PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3206	3044	12.04
2	A	3185	3024	1.16
3	A	3173	3013	17.19
4	A	3150	2991	2.99
5	A	3126	2968	11.19
6	A	3117	2959	12.63
7	A	3062	2907	15.81
8	A	1757	1668	10.50
9	A	1555	1477	16.88
10	A	1549	1471	12.33
11	A	1535	1458	8.77
12	A	1466	1392	8.43
13	A	1389	1319	2.07
14	A	1374	1305	0.13
15	A	1318	1251	27.64
16	A	1243	1180	3.92
17	A	1151	1093	1.40
18	A	1112	1056	1.08
19	A	1092	1037	4.36
20	A	1023	971	49.16
21	A	981	932	15.16
22	A	906	860	2.09
23	A	826	784	8.26
24	A	670	636	70.89
25	A	509	483	2.12
26	A	361	343	4.92
27	A	284	269	2.65
28	A	206	195	1.75
29	A	159	151	2.28
30	A	87	82	0.39

Unscaled Zero Point Vibrational Energy (zpe) 22283.4 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 21160.4 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 mPW1PW91/3-21G*

A	B	C
0.47224	0.04931	0.04740

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.774	0.852	0.086
C2	0.522	0.215	0.453
C3	1.590	0.223	-0.343
C4	2.914	-0.395	0.004
Cl5	-2.090	-0.414	-0.091
H6	-1.137	1.532	0.858
H7	-0.716	1.373	-0.871
H8	0.560	-0.271	1.424
H9	1.523	0.704	-1.318
H10	2.886	-0.861	0.993
H11	3.184	-1.162	-0.733
H12	3.710	0.359	-0.004

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4901	2.4836	3.8939	1.8349	1.0910	1.0904	2.1983	2.6962	4.1412	4.5161	4.5120
C2	1.4901		1.3322	2.5091	2.7411	2.1560	2.1508	1.0867	2.0926	2.6524	3.2237	3.2239
C3	2.4836	1.3322		1.5015	3.7430	3.2545	2.6304	2.1046	1.0893	2.1533	2.1475	2.1513
C4	3.8939	2.5091	1.5015		5.0043	4.5663	4.1311	2.7526	2.2109	1.0935	1.0969	1.0969
Cl5	1.8349	2.7411	3.7430	5.0043		2.3656	2.3850	3.0554	3.9760	5.1115	5.3652	5.8517
H6	1.0910	2.1560	3.2545	4.5663	2.3656		1.7868	2.5392	3.5354	4.6820	5.3348	5.0609
H7	1.0904	2.1508	2.6304	4.1311	2.3850	1.7868		3.0980	2.3795	4.6296	4.6536	4.6228
H8	2.1983	1.0867	2.1046	2.7526	3.0554	2.5392	3.0980		3.0660	2.4382	3.5125	3.5162
H9	2.6962	2.0926	1.0893	2.2109	3.9760	3.5354	2.3795	3.0660		3.1053	2.5655	2.5745
H10	4.1412	2.6524	2.1533	1.0935	5.1115	4.6820	4.6296	2.4382	3.1053		1.7771	1.7777
H11	4.5161	3.2237	2.1475	1.0969	5.3652	5.3348	4.6536	3.5125	2.5655	1.7771		1.7665
H12	4.5120	3.2239	2.1513	1.0969	5.8517	5.0609	4.6228	3.5162	2.5745	1.7777	1.7665

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	123.180	C1	C2	H8	116.225
C2	C1	Cl5	110.627	C2	C1	H6	112.370
C2	C1	H7	111.982	C2	C3	C4	124.507
C2	C3	H9	119.239	C3	C2	H8	120.595
C3	C4	H10	111.180	C3	C4	H11	110.512
C3	C4	H12	110.811	C4	C3	H9	116.254
Cl5	C1	H6	105.041	Cl5	C1	H7	106.443
H6	C1	H7	109.991	H10	C4	H11	108.450
H10	C4	H12	108.502	H11	C4	H12	107.262

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.577
2	C	-0.187
3	C	-0.182
4	C	-0.677
5	Cl	-0.070
6	H	0.277
7	H	0.269
8	H	0.230
9	H	0.218
10	H	0.229
11	H	0.237
12	H	0.233

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

	x	y	z	Total
	2.360	1.317	0.109	2.705
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.434	-2.379	-1.042
y	-2.379	-37.862	-0.983
z	-1.042	-0.983	-36.836

Traceless
	x	y	z
x	-2.085	-2.379	-1.042
y	-2.379	0.273	-0.983
z	-1.042	-0.983	1.812

Polar
3z²-r²	3.624
x²-y²	-1.572
xy	-2.379
xz	-1.042
yz	-0.983

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

	x	y	z
x	10.932	0.246	-0.874
y	0.246	5.596	-0.333
z	-0.874	-0.333	5.978

<r²> (average value of r²) Å²

<r²>	230.720
(<r²>)^1/2	15.189

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

using model chemistry: mPW1PW91/3-21G*

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: mPW1PW91/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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