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 BLYP/6-31G**

	hartrees
Energy at 0K	-616.712421
Energy at 298.15K	-616.719328
HF Energy	-616.712421
Nuclear repulsion energy	202.573194

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3093	3069	10.76
2	A'	3043	3019	21.41
3	A'	3035	3012	15.09
4	A'	2985	2962	23.98
5	A'	2952	2929	32.90
6	A'	1699	1686	0.84
7	A'	1470	1458	8.59
8	A'	1447	1436	0.96
9	A'	1391	1380	1.38
10	A'	1305	1295	2.07
11	A'	1293	1283	36.55
12	A'	1261	1251	14.02
13	A'	1091	1083	0.30
14	A'	1013	1006	10.40
15	A'	886	879	11.63
16	A'	670	664	20.57
17	A'	558	554	9.48
18	A'	324	322	1.65
19	A'	164	162	0.99
20	A"	3025	3002	10.86
21	A"	2996	2973	24.90
22	A"	1458	1446	4.86
23	A"	1158	1149	1.97
24	A"	1040	1032	0.01
25	A"	965	957	25.26
26	A"	917	910	0.16
27	A"	704	699	0.41
28	A"	235	233	3.42
29	A"	204	202	2.22
30	A"	107	107	1.47

Unscaled Zero Point Vibrational Energy (zpe) 21242.3 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 21078.8 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 BLYP/6-31G**

A	B	C
0.34268	0.05824	0.05073

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.323	0.304	0.000
C2	0.000	1.029	0.000
C3	1.236	0.504	0.000
C4	2.513	1.309	0.000
Cl5	-1.207	-1.533	0.000
H6	-1.920	0.560	0.889
H7	-1.920	0.560	-0.889
H8	-0.123	2.121	0.000
H9	1.342	-0.586	0.000
H10	2.317	2.393	0.000
H11	3.131	1.073	0.884
H12	3.131	1.073	-0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5084	2.5666	3.9648	1.8405	1.1016	1.1016	2.1778	2.8096	4.1968	4.6057	4.6057
C2	1.5084		1.3430	2.5282	2.8322	2.1672	2.1672	1.0994	2.1001	2.6888	3.2542	3.2542
C3	2.5666	1.3430		1.5091	3.1810	3.2794	3.2794	2.1129	1.0952	2.1764	2.1674	2.1674
C4	3.9648	2.5282	1.5091		4.6812	4.5824	4.5824	2.7583	2.2274	1.1013	1.1047	1.1047
Cl5	1.8405	2.8322	3.1810	4.6812		2.3836	2.3836	3.8119	2.7195	5.2758	5.1377	5.1377
H6	1.1016	2.1672	3.2794	4.5824	2.3836		1.7788	2.5409	3.5703	4.7013	5.0773	5.3781
H7	1.1016	2.1672	3.2794	4.5824	2.3836	1.7788		2.5409	3.5703	4.7013	5.3781	5.0773
H8	2.1778	1.0994	2.1129	2.7583	3.8119	2.5409	2.5409		3.0788	2.4556	3.5319	3.5319
H9	2.8096	2.1001	1.0952	2.2274	2.7195	3.5703	3.5703	3.0788		3.1344	2.5952	2.5952
H10	4.1968	2.6888	2.1764	1.1013	5.2758	4.7013	4.7013	2.4556	3.1344		1.7851	1.7851
H11	4.6057	3.2542	2.1674	1.1047	5.1377	5.0773	5.3781	3.5319	2.5952	1.7851		1.7682
H12	4.6057	3.2542	2.1674	1.1047	5.1377	5.3781	5.0773	3.5319	2.5952	1.7851	1.7682

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	128.252	C1	C2	H8	112.298
C2	C1	Cl5	115.135	C2	C1	H6	111.308
C2	C1	H7	111.308	C2	C3	C4	124.749
C2	C3	H9	118.572	C3	C2	H8	119.450
C3	C4	H10	112.021	C3	C4	H11	111.091
C3	C4	H12	111.091	C4	C3	H9	116.679
Cl5	C1	H6	105.455	Cl5	C1	H7	105.455
H6	C1	H7	107.684	H10	C4	H11	108.040
H10	C4	H12	108.040	H11	C4	H12	106.319

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.290
2	C	-0.040
3	C	-0.015
4	C	-0.323
5	Cl	-0.096
6	H	0.148
7	H	0.148
8	H	0.069
9	H	0.087
10	H	0.096
11	H	0.108
12	H	0.108

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

	x	y	z	Total
	0.361	2.035	0.000	2.067
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.353	-2.523	0.000
y	-2.523	-38.624	0.000
z	0.000	0.000	-39.068

Traceless
	x	y	z
x	3.493	-2.523	0.000
y	-2.523	-1.413	0.000
z	0.000	0.000	-2.079

Polar
3z²-r²	-4.158
x²-y²	3.271
xy	-2.523
xz	0.000
yz	0.000

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

	x	y	z
x	10.273	0.624	0.000
y	0.624	8.787	0.000
z	0.000	0.000	5.008

<r²> (average value of r²) Å²

<r²>	215.334
(<r²>)^1/2	14.674

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-616.715652
Energy at 298.15K	-616.722517
HF Energy	-616.715652
Nuclear repulsion energy	198.283237

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3089	3065	25.55
2	A	3074	3050	3.36
3	A	3058	3035	30.38
4	A	3040	3017	3.64
5	A	3018	2995	17.72
6	A	2996	2973	21.26
7	A	2953	2930	26.88
8	A	1677	1664	18.77
9	A	1466	1455	11.67
10	A	1458	1446	1.43
11	A	1455	1444	6.09
12	A	1387	1376	1.14
13	A	1313	1303	2.22
14	A	1303	1293	0.48
15	A	1235	1226	53.06
16	A	1167	1158	5.11
17	A	1087	1079	0.58
18	A	1062	1054	4.62
19	A	1037	1029	0.60
20	A	976	969	22.89
21	A	929	922	10.35
22	A	860	853	5.07
23	A	774	768	7.82
24	A	606	601	85.27
25	A	482	479	1.76
26	A	331	328	9.57
27	A	271	269	1.77
28	A	209	208	1.34
29	A	152	151	2.81
30	A	89	88	0.31

Unscaled Zero Point Vibrational Energy (zpe) 21277.1 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 21113.3 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 BLYP/6-31G**

A	B	C
0.46611	0.04779	0.04601

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.764	0.862	0.061
C2	0.536	0.242	0.456
C3	1.613	0.192	-0.354
C4	2.952	-0.395	0.013
Cl5	-2.130	-0.418	-0.079
H6	-1.146	1.569	0.810
H7	-0.718	1.349	-0.921
H8	0.588	-0.183	1.465
H9	1.529	0.613	-1.365
H10	2.955	-0.800	1.036
H11	3.228	-1.209	-0.681
H12	3.753	0.362	-0.062

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4936	2.5043	3.9231	1.8769	1.0984	1.0975	2.2115	2.7117	4.1888	4.5584	4.5470
C2	1.4936		1.3480	2.5372	2.7986	2.1716	2.1666	1.0961	2.1065	2.6971	3.2627	3.2607
C3	2.5043	1.3480		1.5072	3.8025	3.2956	2.6634	2.1207	1.0984	2.1720	2.1634	2.1669
C4	3.9231	2.5372	1.5072		5.0828	4.6136	4.1692	2.7819	2.2223	1.1006	1.1047	1.1047
Cl5	1.8769	2.7986	3.8025	5.0828		2.3892	2.4135	3.1352	4.0128	5.2203	5.4496	5.9350
H6	1.0984	2.1716	3.2956	4.6136	2.3892		1.7962	2.5511	3.5772	4.7418	5.3921	5.1207
H7	1.0975	2.1666	2.6634	4.1692	2.4135	1.7962		3.1218	2.4056	4.6842	4.7091	4.6592
H8	2.2115	1.0961	2.1207	2.7819	3.1352	2.5511	3.1218		3.0861	2.4832	3.5531	3.5558
H9	2.7117	2.1065	1.0984	2.2223	4.0128	3.5772	2.4056	3.0861		3.1298	2.5840	2.5906
H10	4.1888	2.6971	2.1720	1.1006	5.2203	4.7418	4.6842	2.4832	3.1298		1.7860	1.7863
H11	4.5584	3.2627	2.1634	1.1047	5.4496	5.3921	4.7091	3.5531	2.5840	1.7860		1.7683
H12	4.5470	3.2607	2.1669	1.1047	5.9350	5.1207	4.6592	3.5558	2.5906	1.7863	1.7683

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	123.514	C1	C2	H8	116.457
C2	C1	Cl5	111.759	C2	C1	H6	112.937
C2	C1	H7	112.583	C2	C3	C4	125.306
C2	C3	H9	118.514	C3	C2	H8	120.028
C3	C4	H10	111.849	C3	C4	H11	110.906
C3	C4	H12	111.184	C4	C3	H9	116.180
Cl5	C1	H6	103.734	Cl5	C1	H7	105.449
H6	C1	H7	109.770	H10	C4	H11	108.160
H10	C4	H12	108.192	H11	C4	H12	106.329

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.289
2	C	-0.002
3	C	-0.020
4	C	-0.322
5	Cl	-0.123
6	H	0.147
7	H	0.138
8	H	0.074
9	H	0.068
10	H	0.104
11	H	0.114
12	H	0.110

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

	x	y	z	Total
	2.502	1.286	0.078	2.814
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.619	-2.220	-0.832
y	-2.220	-37.693	-0.549
z	-0.832	-0.549	-36.981

Traceless
	x	y	z
x	-2.283	-2.220	-0.832
y	-2.220	0.607	-0.549
z	-0.832	-0.549	1.675

Polar
3z²-r²	3.350
x²-y²	-1.927
xy	-2.220
xz	-0.832
yz	-0.549

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

	x	y	z
x	12.511	0.116	-0.802
y	0.116	6.206	-0.279
z	-0.802	-0.279	6.664

<r²> (average value of r²) Å²

<r²>	236.847
(<r²>)^1/2	15.390

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

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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