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 LSDA/6-31+G**

	hartrees
Energy at 0K	-614.793236
Energy at 298.15K	-614.800280
HF Energy	-614.793236
Nuclear repulsion energy	206.669876

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 LSDA/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3086	3039	7.13
2	A'	3062	3016	0.70
3	A'	3060	3014	17.47
4	A'	2992	2947	13.79
5	A'	2968	2923	22.82
6	A'	1739	1713	0.77
7	A'	1423	1402	19.78
8	A'	1401	1380	7.87
9	A'	1352	1332	8.98
10	A'	1273	1254	9.58
11	A'	1261	1242	21.46
12	A'	1248	1230	0.01
13	A'	1121	1104	2.06
14	A'	1036	1021	13.99
15	A'	898	885	14.19
16	A'	725	714	21.37
17	A'	582	573	2.92
18	A'	333	328	0.94
19	A'	173	170	0.89
20	A"	3038	2992	0.47
21	A"	3035	2989	7.53
22	A"	1409	1388	12.10
23	A"	1144	1127	3.75
24	A"	1018	1003	0.12
25	A"	945	931	44.98
26	A"	913	899	1.15
27	A"	705	694	0.68
28	A"	246	242	4.25
29	A"	211	208	5.54
30	A"	137	135	1.28

Unscaled Zero Point Vibrational Energy (zpe) 21265.3 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 20946.3 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 LSDA/6-31+G**

A	B	C
0.34653	0.06184	0.05353

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

Geometric Data calculated at LSDA/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.307	0.322	0.000
C2	0.000	1.017	0.000
C3	1.209	0.453	0.000
C4	2.488	1.200	0.000
Cl5	-1.191	-1.459	0.000
H6	-1.901	0.598	0.889
H7	-1.901	0.598	-0.889
H8	-0.083	2.116	0.000
H9	1.260	-0.646	0.000
H10	2.325	2.292	0.000
H11	3.101	0.946	0.884
H12	3.101	0.946	-0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4806	2.5199	3.8955	1.7842	1.1047	1.1047	2.1721	2.7439	4.1317	4.5391	4.5391
C2	1.4806		1.3342	2.4947	2.7472	2.1406	2.1406	1.1022	2.0868	2.6512	3.2254	3.2254
C3	2.5199	1.3342		1.4809	3.0685	3.2386	3.2386	2.1061	1.1006	2.1503	2.1454	2.1454
C4	3.8955	2.4947	1.4809		4.5391	4.5189	4.5189	2.7293	2.2174	1.1033	1.1053	1.1053
Cl5	1.7842	2.7472	3.0685	4.5391		2.3506	2.3506	3.7424	2.5823	5.1404	4.9984	4.9984
H6	1.1047	2.1406	3.2386	4.5189	2.3506		1.7785	2.5302	3.5122	4.6390	5.0147	5.3189
H7	1.1047	2.1406	3.2386	4.5189	2.3506	1.7785		2.5302	3.5122	4.6390	5.3189	5.0147
H8	2.1721	1.1022	2.1061	2.7293	3.7424	2.5302	2.5302		3.0717	2.4143	3.5057	3.5057
H9	2.7439	2.0868	1.1006	2.2174	2.5823	3.5122	3.5122	3.0717		3.1246	2.5893	2.5893
H10	4.1317	2.6512	2.1503	1.1033	5.1404	4.6390	4.6390	2.4143	3.1246		1.7873	1.7873
H11	4.5391	3.2254	2.1454	1.1053	4.9984	5.0147	5.3189	3.5057	2.5893	1.7873		1.7676
H12	4.5391	3.2254	2.1454	1.1053	4.9984	5.3189	5.0147	3.5057	2.5893	1.7873	1.7676

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	126.996	C1	C2	H8	113.681
C2	C1	Cl5	114.271	C2	C1	H6	110.951
C2	C1	H7	110.951	C2	C3	C4	124.707
C2	C3	H9	117.652	C3	C2	H8	119.323
C3	C4	H10	111.794	C3	C4	H11	111.275
C3	C4	H12	111.275	C4	C3	H9	117.641
Cl5	C1	H6	106.535	Cl5	C1	H7	106.535
H6	C1	H7	107.220	H10	C4	H11	108.039
H10	C4	H12	108.039	H11	C4	H12	106.177

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.821
2	C	0.257
3	C	0.038
4	C	-0.930
5	Cl	0.071
6	H	0.236
7	H	0.236
8	H	0.160
9	H	0.168
10	H	0.185
11	H	0.200
12	H	0.200

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

	x	y	z	Total
	0.314	1.936	0.000	1.961
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.739	-2.535	0.000
y	-2.535	-38.873	0.000
z	0.000	0.000	-40.143

Traceless
	x	y	z
x	3.769	-2.535	0.000
y	-2.535	-0.932	0.000
z	0.000	0.000	-2.837

Polar
3z²-r²	-5.674
x²-y²	3.134
xy	-2.535
xz	0.000
yz	0.000

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

	x	y	z
x	11.455	0.529	0.000
y	0.529	9.514	0.000
z	0.000	0.000	6.739

<r²> (average value of r²) Å²

<r²>	206.298
(<r²>)^1/2	14.363

Conformer 2 (C1)

Jump to S1C1

Energy calculated at LSDA/6-31+G**

	hartrees
Energy at 0K	-614.794065
Energy at 298.15K	-614.801001
HF Energy	-614.794065
Nuclear repulsion energy	201.809005

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 LSDA/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3089	3043	11.91
2	A	3076	3030	18.27
3	A	3073	3027	0.86
4	A	3056	3011	3.85
5	A	3036	2990	5.39
6	A	3012	2967	11.60
7	A	2969	2925	16.13
8	A	1721	1696	19.21
9	A	1421	1400	24.26
10	A	1411	1390	6.87
11	A	1407	1386	14.24
12	A	1349	1329	8.48
13	A	1281	1261	7.77
14	A	1269	1250	1.34
15	A	1222	1203	29.14
16	A	1168	1150	4.67
17	A	1115	1098	2.28
18	A	1090	1073	0.77
19	A	1014	999	0.25
20	A	948	934	43.81
21	A	916	903	21.62
22	A	869	856	3.36
23	A	779	767	16.19
24	A	687	677	56.36
25	A	482	475	1.45
26	A	348	343	5.28
27	A	271	267	2.60
28	A	217	214	1.66
29	A	157	154	3.26
30	A	88	86	0.40

Unscaled Zero Point Vibrational Energy (zpe) 21269.8 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 20950.8 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 LSDA/6-31+G**

A	B	C
0.48989	0.04957	0.04781

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

Geometric Data calculated at LSDA/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.769	0.823	0.106
C2	0.510	0.184	0.457
C3	1.592	0.228	-0.329
C4	2.902	-0.381	-0.009
Cl5	-2.085	-0.399	-0.102
H6	-1.129	1.504	0.894
H7	-0.693	1.379	-0.843
H8	0.552	-0.352	1.417
H9	1.510	0.758	-1.292
H10	2.885	-0.890	0.969
H11	3.195	-1.120	-0.777
H12	3.706	0.377	0.012

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4717	2.4730	3.8642	1.8073	1.1024	1.1023	2.2007	2.6733	4.1259	4.5013	4.4977
C2	1.4717		1.3381	2.5013	2.7171	2.1497	2.1365	1.1002	2.0942	2.6560	3.2297	3.2328
C3	2.4730	1.3381		1.4791	3.7369	3.2448	2.6098	2.1131	1.1020	2.1458	2.1416	2.1463
C4	3.8642	2.5013	1.4791		4.9874	4.5404	4.0883	2.7484	2.2090	1.1026	1.1055	1.1053
Cl5	1.8073	2.7171	3.7369	4.9874		2.3502	2.3760	3.0431	3.9587	5.1070	5.3715	5.8437
H6	1.1024	2.1497	3.2448	4.5404	2.3502		1.7949	2.5586	3.5065	4.6741	5.3267	5.0424
H7	1.1023	2.1365	2.6098	4.0883	2.3760	1.7949		3.1069	2.3321	4.6076	4.6222	4.5920
H8	2.2007	1.1002	2.1131	2.7484	3.0431	2.5586	3.1069		3.0796	2.4351	3.5193	3.5288
H9	2.6733	2.0942	1.1020	2.2090	3.9587	3.5065	2.3321	3.0796		3.1170	2.5750	2.5826
H10	4.1259	2.6560	2.1458	1.1026	5.1070	4.6741	4.6076	2.4351	3.1170		1.7879	1.7880
H11	4.5013	3.2297	2.1416	1.1055	5.3715	5.3267	4.6222	3.5193	2.5750	1.7879		1.7676
H12	4.4977	3.2328	2.1463	1.1053	5.8437	5.0424	4.5920	3.5288	2.5826	1.7880	1.7676

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	123.245	C1	C2	H8	116.934
C2	C1	Cl5	111.505	C2	C1	H6	112.467
C2	C1	H7	111.399	C2	C3	C4	125.134
C2	C3	H9	117.916	C3	C2	H8	119.821
C3	C4	H10	111.597	C3	C4	H11	111.085
C3	C4	H12	111.476	C4	C3	H9	116.950
Cl5	C1	H6	105.157	Cl5	C1	H7	106.981
H6	C1	H7	109.000	H10	C4	H11	108.133
H10	C4	H12	108.150	H11	C4	H12	106.174

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.536
2	C	0.001
3	C	0.062
4	C	-0.854
5	Cl	-0.048
6	H	0.237
7	H	0.220
8	H	0.167
9	H	0.156
10	H	0.191
11	H	0.204
12	H	0.201

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

	x	y	z	Total
	2.332	1.175	0.109	2.613
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.728	-2.172	-1.078
y	-2.172	-38.542	-0.873
z	-1.078	-0.873	-37.758

Traceless
	x	y	z
x	-1.578	-2.172	-1.078
y	-2.172	0.201	-0.873
z	-1.078	-0.873	1.377

Polar
3z²-r²	2.754
x²-y²	-1.187
xy	-2.172
xz	-1.078
yz	-0.873

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

	x	y	z
x	13.576	0.114	-0.751
y	0.114	7.737	-0.190
z	-0.751	-0.190	7.889

<r²> (average value of r²) Å²

<r²>	229.545
(<r²>)^1/2	15.151

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

using model chemistry: LSDA/6-31+G**

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: LSDA/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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