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 B2PLYP/6-31G**

	hartrees
Energy at 0K	-616.475139
Energy at 298.15K	-616.482232
HF Energy	-616.248456
Nuclear repulsion energy	205.146663

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 B2PLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3219	7.76
2	A'	3174	3174	16.40
3	A'	3162	3162	15.99
4	A'	3110	3110	20.82
5	A'	3072	3072	27.80
6	A'	1771	1771	0.75
7	A'	1530	1530	9.19
8	A'	1511	1511	1.98
9	A'	1450	1450	2.50
10	A'	1361	1361	27.06
11	A'	1349	1349	13.80
12	A'	1323	1323	3.44
13	A'	1142	1142	0.14
14	A'	1065	1065	9.99
15	A'	930	930	9.19
16	A'	725	725	20.48
17	A'	590	590	5.02
18	A'	338	338	1.24
19	A'	175	175	0.82
20	A"	3160	3160	8.28
21	A"	3134	3134	21.63
22	A"	1517	1517	5.46
23	A"	1220	1220	2.12
24	A"	1087	1087	0.30
25	A"	1008	1008	30.32
26	A"	969	969	0.00
27	A"	732	732	0.34
28	A"	241	241	4.12
29	A"	205	205	1.51
30	A"	110	110	1.55

Unscaled Zero Point Vibrational Energy (zpe) 22189.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22189.4 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 B2PLYP/6-31G**

A	B	C
0.35028	0.05992	0.05216

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

Geometric Data calculated at B2PLYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.315	0.297	0.000
C2	0.000	1.017	0.000
C3	1.222	0.482	0.000
C4	2.492	1.278	0.000
Cl5	-1.194	-1.501	0.000
H6	-1.901	0.562	0.881
H7	-1.901	0.562	-0.881
H8	-0.111	2.100	0.000
H9	1.320	-0.599	0.000
H10	2.293	2.351	0.000
H11	3.100	1.044	0.878
H12	3.100	1.044	-0.878

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4990	2.5436	3.9311	1.8021	1.0909	1.0909	2.1677	2.7837	4.1520	4.5634	4.5634
C2	1.4990		1.3338	2.5054	2.7860	2.1442	2.1442	1.0887	2.0865	2.6534	3.2223	3.2223
C3	2.5436	1.3338		1.4990	3.1249	3.2459	3.2459	2.0961	1.0852	2.1549	2.1484	2.1484
C4	3.9311	2.5054	1.4990		4.6157	4.5372	4.5372	2.7290	2.2127	1.0912	1.0936	1.0936
Cl5	1.8021	2.7860	3.1249	4.6157		2.3519	2.3519	3.7598	2.6709	5.1959	5.0681	5.0681
H6	1.0909	2.1442	3.2459	4.5372	2.3519		1.7627	2.5193	3.5359	4.6445	5.0246	5.3237
H7	1.0909	2.1442	3.2459	4.5372	2.3519	1.7627		2.5193	3.5359	4.6445	5.3237	5.0246
H8	2.1677	1.0887	2.0961	2.7290	3.7598	2.5193	2.5193		3.0547	2.4172	3.4923	3.4923
H9	2.7837	2.0865	1.0852	2.2127	2.6709	3.5359	3.5359	3.0547		3.1065	2.5765	2.5765
H10	4.1520	2.6534	2.1549	1.0912	5.1959	4.6445	4.6445	2.4172	3.1065		1.7694	1.7694
H11	4.5634	3.2223	2.1484	1.0936	5.0681	5.0246	5.3237	3.4923	2.5765	1.7694		1.7558
H12	4.5634	3.2223	2.1484	1.0936	5.0681	5.3237	5.0246	3.4923	2.5765	1.7694	1.7558

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	127.679	C1	C2	H8	112.840
C2	C1	Cl5	114.815	C2	C1	H6	110.784
C2	C1	H7	110.784	C2	C3	C4	124.258
C2	C3	H9	118.856	C3	C2	H8	119.481
C3	C4	H10	111.623	C3	C4	H11	110.960
C3	C4	H12	110.960	C4	C3	H9	116.886
Cl5	C1	H6	106.151	Cl5	C1	H7	106.151
H6	C1	H7	107.780	H10	C4	H11	108.163
H10	C4	H12	108.163	H11	C4	H12	106.788

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.317
2	C	-0.084
3	C	-0.055
4	C	-0.360
5	Cl	-0.084
6	H	0.162
7	H	0.162
8	H	0.100
9	H	0.119
10	H	0.111
11	H	0.122
12	H	0.122

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

	x	y	z	Total
	0.322	1.981	0.000	2.007
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.679	-2.625	0.000
y	-2.625	-38.631	0.000
z	0.000	0.000	-39.211

Traceless
	x	y	z
x	3.242	-2.625	0.000
y	-2.625	-1.186	0.000
z	0.000	0.000	-2.056

Polar
3z²-r²	-4.113
x²-y²	2.952
xy	-2.625
xz	0.000
yz	0.000

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

	x	y	z
x	9.563	0.379	0.000
y	0.379	8.327	0.000
z	0.000	0.000	4.875

<r²> (average value of r²) Å²

<r²>	210.327
(<r²>)^1/2	14.503

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/6-31G**

	hartrees
Energy at 0K	-616.477444
Energy at 298.15K	-616.484503
HF Energy	-616.250880
Nuclear repulsion energy	200.840572

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 B2PLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3209	3209	19.46
2	A	3194	3194	2.18
3	A	3183	3183	26.06
4	A	3166	3166	5.00
5	A	3135	3135	19.01
6	A	3131	3131	18.09
7	A	3074	3074	24.19
8	A	1756	1756	10.83
9	A	1528	1528	10.78
10	A	1517	1517	2.07
11	A	1516	1516	6.53
12	A	1448	1448	1.95
13	A	1368	1368	7.71
14	A	1351	1351	1.61
15	A	1310	1310	47.10
16	A	1226	1226	2.68
17	A	1144	1144	0.59
18	A	1113	1113	2.99
19	A	1085	1085	0.73
20	A	1015	1015	28.40
21	A	969	969	8.88
22	A	902	902	2.92
23	A	805	805	14.07
24	A	695	695	60.07
25	A	497	497	1.67
26	A	356	356	4.03
27	A	279	279	1.92
28	A	211	211	1.01
29	A	160	160	2.30
30	A	88	88	0.36

Unscaled Zero Point Vibrational Energy (zpe) 22213.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22213.2 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 B2PLYP/6-31G**

A	B	C
0.48989	0.04877	0.04703

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

Geometric Data calculated at B2PLYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.773	0.828	0.105
C2	0.522	0.182	0.454
C3	1.602	0.230	-0.333
C4	2.928	-0.384	-0.007
Cl5	-2.104	-0.399	-0.100
H6	-1.123	1.497	0.890
H7	-0.710	1.376	-0.833
H8	0.562	-0.343	1.404
H9	1.530	0.752	-1.286
H10	2.906	-0.888	0.960
H11	3.216	-1.115	-0.767
H12	3.717	0.373	0.020

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4887	2.4878	3.8962	1.8228	1.0890	1.0883	2.1999	2.6917	4.1486	4.5223	4.5133
C2	1.4887		1.3371	2.5143	2.7462	2.1515	2.1449	1.0862	2.0898	2.6617	3.2298	3.2296
C3	2.4878	1.3371		1.4978	3.7665	3.2449	2.6284	2.1045	1.0882	2.1506	2.1457	2.1489
C4	3.8962	2.5143	1.4978		5.0334	4.5563	4.1255	2.7554	2.2092	1.0908	1.0935	1.0936
Cl5	1.8228	2.7462	3.7665	5.0334		2.3536	2.3736	3.0613	3.9926	5.1444	5.4098	5.8733
H6	1.0890	2.1515	3.2449	4.5563	2.3536		1.7757	2.5478	3.5117	4.6833	5.3296	5.0445
H7	1.0883	2.1449	2.6284	4.1255	2.3736	1.7757		3.0947	2.3696	4.6282	4.6506	4.6185
H8	2.1999	1.0862	2.1045	2.7554	3.0613	2.5478	3.0947		3.0612	2.4474	3.5153	3.5189
H9	2.6917	2.0898	1.0882	2.2092	3.9926	3.5117	2.3696	3.0612		3.1028	2.5682	2.5747
H10	4.1486	2.6617	2.1506	1.0908	5.1444	4.6833	4.6282	2.4474	3.1028		1.7699	1.7701
H11	4.5223	3.2298	2.1457	1.0935	5.4098	5.3296	4.6506	3.5153	2.5682	1.7699		1.7565
H12	4.5133	3.2296	2.1489	1.0936	5.8733	5.0445	4.6185	3.5189	2.5747	1.7701	1.7565

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	123.295	C1	C2	H8	116.508
C2	C1	Cl5	111.657	C2	C1	H6	112.234
C2	C1	H7	111.741	C2	C3	C4	124.884
C2	C3	H9	118.645	C3	C2	H8	120.196
C3	C4	H10	111.400	C3	C4	H11	110.832
C3	C4	H12	111.082	C4	C3	H9	116.472
Cl5	C1	H6	105.050	Cl5	C1	H7	106.504
H6	C1	H7	109.288	H10	C4	H11	108.244
H10	C4	H12	108.260	H11	C4	H12	106.853

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.320
2	C	-0.052
3	C	-0.059
4	C	-0.359
5	Cl	-0.100
6	H	0.162
7	H	0.155
8	H	0.108
9	H	0.097
10	H	0.119
11	H	0.127
12	H	0.123

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

	x	y	z	Total
	2.259	1.256	0.151	2.589
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.922	-1.965	-0.966
y	-1.965	-37.728	-0.740
z	-0.966	-0.740	-37.165

Traceless
	x	y	z
x	-2.475	-1.965	-0.966
y	-1.965	0.815	-0.740
z	-0.966	-0.740	1.660

Polar
3z²-r²	3.320
x²-y²	-2.194
xy	-1.965
xz	-0.966
yz	-0.740

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

	x	y	z
x	11.229	0.271	-0.812
y	0.271	6.044	-0.348
z	-0.812	-0.348	6.347

<r²> (average value of r²) Å²

<r²>	232.251
(<r²>)^1/2	15.240

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

using model chemistry: B2PLYP/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: B2PLYP/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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