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 PBEPBE/6-311G*

	hartrees
Energy at 0K	-616.451916
Energy at 298.15K	-616.458868
HF Energy	-616.451916
Nuclear repulsion energy	204.268805

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3084	3052	12.94
2	A'	3042	3010	25.40
3	A'	3039	3007	11.67
4	A'	2989	2958	23.24
5	A'	2957	2926	32.11
6	A'	1708	1690	0.72
7	A'	1462	1447	15.38
8	A'	1434	1420	3.06
9	A'	1379	1365	4.40
10	A'	1304	1290	7.90
11	A'	1292	1279	28.09
12	A'	1267	1253	3.75
13	A'	1103	1091	0.33
14	A'	1029	1018	12.47
15	A'	894	885	12.64
16	A'	693	685	23.37
17	A'	571	565	6.15
18	A'	327	324	1.17
19	A'	166	164	0.74
20	A"	3029	2998	8.45
21	A"	3006	2975	21.97
22	A"	1449	1434	9.54
23	A"	1174	1162	4.22
24	A"	1033	1022	0.01
25	A"	952	942	41.60
26	A"	918	909	0.47
27	A"	699	692	0.56
28	A"	235	232	4.95
29	A"	201	199	2.57
30	A"	114	113	1.27

Unscaled Zero Point Vibrational Energy (zpe) 21274.7 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 21053.4 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 PBEPBE/6-311G*

A	B	C
0.34731	0.05944	0.05174

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.315	0.303	0.000
C2	0.000	1.019	0.000
C3	1.228	0.488	0.000
C4	2.501	1.277	0.000
Cl5	-1.202	-1.506	0.000
H6	-1.910	0.567	0.888
H7	-1.910	0.567	-0.888
H8	-0.115	2.113	0.000
H9	1.325	-0.604	0.000
H10	2.317	2.362	0.000
H11	3.119	1.037	0.883
H12	3.119	1.037	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4974	2.5492	3.9386	1.8122	1.1010	1.1010	2.1721	2.7914	4.1752	4.5796	4.5796
C2	1.4974		1.3377	2.5146	2.7965	2.1540	2.1540	1.1001	2.0955	2.6781	3.2411	3.2411
C3	2.5492	1.3377		1.4984	3.1429	3.2616	3.2616	2.1081	1.0964	2.1680	2.1578	2.1578
C4	3.9386	2.5146	1.4984		4.6324	4.5552	4.5552	2.7465	2.2189	1.1006	1.1036	1.1036
Cl5	1.8122	2.7965	3.1429	4.6324		2.3639	2.3639	3.7789	2.6829	5.2293	5.0902	5.0902
H6	1.1010	2.1540	3.2616	4.5552	2.3639		1.7757	2.5298	3.5531	4.6771	5.0502	5.3515
H7	1.1010	2.1540	3.2616	4.5552	2.3639	1.7757		2.5298	3.5531	4.6771	5.3515	5.0502
H8	2.1721	1.1001	2.1081	2.7465	3.7789	2.5298	2.5298		3.0754	2.4446	3.5204	3.5204
H9	2.7914	2.0955	1.0964	2.2189	2.6829	3.5531	3.5531	3.0754		3.1279	2.5863	2.5863
H10	4.1752	2.6781	2.1680	1.1006	5.2293	4.6771	4.6771	2.4446	3.1279		1.7828	1.7828
H11	4.5796	3.2411	2.1578	1.1036	5.0902	5.0502	5.3515	3.5204	2.5863	1.7828		1.7654
H12	4.5796	3.2411	2.1578	1.1036	5.0902	5.3515	5.0502	3.5204	2.5863	1.7828	1.7654

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	128.014	C1	C2	H8	112.590
C2	C1	Cl5	115.008	C2	C1	H6	111.069
C2	C1	H7	111.069	C2	C3	C4	124.810
C2	C3	H9	118.498	C3	C2	H8	119.396
C3	C4	H10	112.149	C3	C4	H11	111.143
C3	C4	H12	111.143	C4	C3	H9	116.691
Cl5	C1	H6	105.875	Cl5	C1	H7	105.875
H6	C1	H7	107.495	H10	C4	H11	107.961
H10	C4	H12	107.961	H11	C4	H12	106.226

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.528
2	C	-0.181
3	C	-0.150
4	C	-0.676
5	Cl	-0.093
6	H	0.270
7	H	0.270
8	H	0.193
9	H	0.219
10	H	0.218
11	H	0.229
12	H	0.229

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

	x	y	z	Total
	0.401	2.035	0.000	2.074
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.072	-2.682	0.000
y	-2.682	-39.028	0.000
z	0.000	0.000	-40.062

Traceless
	x	y	z
x	3.473	-2.682	0.000
y	-2.682	-0.961	0.000
z	0.000	0.000	-2.512

Polar
3z²-r²	-5.024
x²-y²	2.956
xy	-2.682
xz	0.000
yz	0.000

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

	x	y	z
x	10.828	0.651	0.000
y	0.651	9.296	0.000
z	0.000	0.000	5.337

<r²> (average value of r²) Å²

<r²>	212.258
(<r²>)^1/2	14.569

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-616.454648
Energy at 298.15K	-616.461550
HF Energy	-616.454648
Nuclear repulsion energy	199.963103

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3084	3052	25.23
2	A	3068	3036	6.23
3	A	3057	3025	32.01
4	A	3040	3009	1.34
5	A	3016	2985	20.12
6	A	3006	2975	18.74
7	A	2957	2927	25.77
8	A	1688	1670	19.21
9	A	1459	1444	18.96
10	A	1447	1432	10.57
11	A	1444	1429	5.01
12	A	1376	1362	4.08
13	A	1310	1296	3.96
14	A	1299	1286	1.32
15	A	1249	1236	40.31
16	A	1179	1167	5.09
17	A	1100	1088	0.94
18	A	1085	1074	3.15
19	A	1030	1019	0.36
20	A	962	952	37.27
21	A	929	920	15.86
22	A	866	857	4.25
23	A	772	764	11.24
24	A	643	636	77.58
25	A	484	479	1.69
26	A	339	336	6.48
27	A	271	269	2.13
28	A	207	205	1.42
29	A	152	151	2.80
30	A	88	87	0.35

Unscaled Zero Point Vibrational Energy (zpe) 21303.2 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 21081.7 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 PBEPBE/6-311G*

A	B	C
0.47461	0.04868	0.04690

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.770	0.847	0.070
C2	0.524	0.229	0.456
C3	1.599	0.200	-0.346
C4	2.929	-0.388	0.008
Cl5	-2.105	-0.414	-0.084
H6	-1.146	1.550	0.827
H7	-0.718	1.352	-0.903
H8	0.573	-0.219	1.457
H9	1.514	0.643	-1.349
H10	2.934	-0.814	1.022
H11	3.209	-1.186	-0.701
H12	3.730	0.369	-0.049

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4854	2.4915	3.9004	1.8426	1.0982	1.0974	2.2048	2.6975	4.1699	4.5347	4.5271
C2	1.4854		1.3421	2.5229	2.7599	2.1608	2.1560	1.0971	2.1002	2.6863	3.2481	3.2485
C3	2.4915	1.3421		1.4962	3.7641	3.2760	2.6463	2.1166	1.0992	2.1638	2.1537	2.1577
C4	3.9004	2.5229	1.4962		5.0348	4.5855	4.1413	2.7713	2.2142	1.1000	1.1037	1.1037
Cl5	1.8426	2.7599	3.7641	5.0348		2.3673	2.3898	3.0955	3.9768	5.1744	5.4050	5.8873
H6	1.0982	2.1608	3.2760	4.5855	2.3673		1.7927	2.5449	3.5542	4.7193	5.3647	5.0923
H7	1.0974	2.1560	2.6463	4.1413	2.3898	1.7927		3.1140	2.3839	4.6613	4.6793	4.6339
H8	2.2048	1.0971	2.1166	2.7713	3.0955	2.5449	3.1140		3.0822	2.4739	3.5414	3.5470
H9	2.6975	2.1002	1.0992	2.2142	3.9768	3.5542	2.3839	3.0822		3.1237	2.5758	2.5831
H10	4.1699	2.6863	2.1638	1.1000	5.1744	4.7193	4.6613	2.4739	3.1237		1.7835	1.7836
H11	4.5347	3.2481	2.1537	1.1037	5.4050	5.3647	4.6793	3.5414	2.5758	1.7835		1.7652
H12	4.5271	3.2485	2.1577	1.1037	5.8873	5.0923	4.6339	3.5470	2.5831	1.7836	1.7652

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	123.488	C1	C2	H8	116.445
C2	C1	Cl5	111.602	C2	C1	H6	112.656
C2	C1	H7	112.315	C2	C3	C4	125.374
C2	C3	H9	118.355	C3	C2	H8	120.067
C3	C4	H10	112.003	C3	C4	H11	110.964
C3	C4	H12	111.290	C4	C3	H9	116.270
Cl5	C1	H6	104.347	Cl5	C1	H7	105.956
H6	C1	H7	109.466	H10	C4	H11	108.059
H10	C4	H12	108.076	H11	C4	H12	106.205

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.568
2	C	-0.131
3	C	-0.150
4	C	-0.677
5	Cl	-0.097
6	H	0.273
7	H	0.266
8	H	0.201
9	H	0.192
10	H	0.226
11	H	0.234
12	H	0.230

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

	x	y	z	Total
	2.452	1.245	0.083	2.752
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.225	-2.221	-0.956
y	-2.221	-38.597	-0.743
z	-0.956	-0.743	-37.530

Traceless
	x	y	z
x	-2.162	-2.221	-0.956
y	-2.221	0.281	-0.743
z	-0.956	-0.743	1.881

Polar
3z²-r²	3.762
x²-y²	-1.628
xy	-2.221
xz	-0.956
yz	-0.743

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

	x	y	z
x	12.997	0.249	-0.746
y	0.249	6.716	-0.250
z	-0.746	-0.250	6.894

<r²> (average value of r²) Å²

<r²>	233.508
(<r²>)^1/2	15.281

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

using model chemistry: PBEPBE/6-311G*

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: PBEPBE/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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