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/6-31G**

	hartrees
Energy at 0K	-614.785737
Energy at 298.15K	-614.792786
HF Energy	-614.785737
Nuclear repulsion energy	206.862912

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3091	3033	7.30
2	A'	3070	3012	2.41
3	A'	3067	3010	12.73
4	A'	2993	2937	14.99
5	A'	2973	2918	18.93
6	A'	1754	1721	0.74
7	A'	1433	1406	14.34
8	A'	1411	1384	4.98
9	A'	1360	1334	5.83
10	A'	1275	1251	4.37
11	A'	1264	1241	27.91
12	A'	1252	1228	0.01
13	A'	1126	1105	1.12
14	A'	1038	1019	13.93
15	A'	901	885	13.39
16	A'	728	714	20.10
17	A'	583	572	2.92
18	A'	333	327	1.13
19	A'	175	171	0.88
20	A"	3041	2984	7.69
21	A"	3039	2982	4.64
22	A"	1419	1392	9.37
23	A"	1147	1126	1.62
24	A"	1020	1001	0.09
25	A"	954	936	34.01
26	A"	913	896	0.12
27	A"	703	690	0.53
28	A"	247	243	3.21
29	A"	212	208	4.82
30	A"	135	133	1.37

Unscaled Zero Point Vibrational Energy (zpe) 21328.0 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 20929.2 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 LSDA/6-31G**

A	B	C
0.34641	0.06203	0.05367

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.306	0.322	0.000
C2	0.000	1.018	0.000
C3	1.206	0.453	0.000
C4	2.484	1.198	0.000
Cl5	-1.188	-1.458	0.000
H6	-1.903	0.597	0.888
H7	-1.903	0.597	-0.888
H8	-0.083	2.116	0.000
H9	1.254	-0.646	0.000
H10	2.323	2.288	0.000
H11	3.098	0.944	0.883
H12	3.098	0.944	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4798	2.5153	3.8901	1.7840	1.1047	1.1047	2.1716	2.7365	4.1272	4.5347	4.5347
C2	1.4798		1.3317	2.4908	2.7460	2.1417	2.1417	1.1015	2.0833	2.6475	3.2225	3.2225
C3	2.5153	1.3317		1.4795	3.0628	3.2363	3.2363	2.1040	1.1000	2.1486	2.1451	2.1451
C4	3.8901	2.4908	1.4795		4.5316	4.5162	4.5162	2.7262	2.2168	1.1026	1.1050	1.1050
Cl5	1.7840	2.7460	3.0628	4.5316		2.3499	2.3499	3.7412	2.5726	5.1340	4.9917	4.9917
H6	1.1047	2.1417	3.2363	4.5162	2.3499		1.7761	2.5320	3.5066	4.6374	5.0132	5.3168
H7	1.1047	2.1417	3.2363	4.5162	2.3499	1.7761		2.5320	3.5066	4.6374	5.3168	5.0132
H8	2.1716	1.1015	2.1040	2.7262	3.7412	2.5320	2.5320		3.0685	2.4114	3.5032	3.5032
H9	2.7365	2.0833	1.1000	2.2168	2.5726	3.5066	3.5066	3.0685		3.1232	2.5904	2.5904
H10	4.1272	2.6475	2.1486	1.1026	5.1340	4.6374	4.6374	2.4114	3.1232		1.7859	1.7859
H11	4.5347	3.2225	2.1451	1.1050	4.9917	5.0132	5.3168	3.5032	2.5904	1.7859		1.7656
H12	4.5347	3.2225	2.1451	1.1050	4.9917	5.3168	5.0132	3.5032	2.5904	1.7859	1.7656

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	126.846	C1	C2	H8	113.753
C2	C1	Cl5	114.247	C2	C1	H6	111.094
C2	C1	H7	111.094	C2	C3	C4	124.669
C2	C3	H9	117.584	C3	C2	H8	119.401
C3	C4	H10	111.802	C3	C4	H11	111.375
C3	C4	H12	111.375	C4	C3	H9	117.747
Cl5	C1	H6	106.497	Cl5	C1	H7	106.497
H6	C1	H7	107.006	H10	C4	H11	107.989
H10	C4	H12	107.989	H11	C4	H12	106.055

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.433
2	C	-0.080
3	C	-0.049
4	C	-0.481
5	Cl	-0.056
6	H	0.197
7	H	0.197
8	H	0.117
9	H	0.130
10	H	0.142
11	H	0.158
12	H	0.158

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

	x	y	z	Total
	0.312	1.904	0.000	1.930
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.864	-2.391	0.000
y	-2.391	-38.007	0.000
z	0.000	0.000	-39.015

Traceless
	x	y	z
x	3.647	-2.391	0.000
y	-2.391	-1.067	0.000
z	0.000	0.000	-2.580

Polar
3z²-r²	-5.160
x²-y²	3.143
xy	-2.391
xz	0.000
yz	0.000

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

	x	y	z
x	10.302	0.494	0.000
y	0.494	8.580	0.000
z	0.000	0.000	5.030

<r²> (average value of r²) Å²

<r²>	205.251
(<r²>)^1/2	14.327

Conformer 2 (C1)

Jump to S1C1

Energy calculated at LSDA/6-31G**

	hartrees
Energy at 0K	-614.786276
Energy at 298.15K	-614.793221
HF Energy	-614.786276
Nuclear repulsion energy	201.894581

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3094	3036	11.35
2	A	3084	3026	16.01
3	A	3075	3018	1.63
4	A	3062	3005	5.41
5	A	3041	2984	7.09
6	A	3013	2957	12.34
7	A	2975	2919	13.46
8	A	1736	1703	16.86
9	A	1431	1404	18.49
10	A	1420	1393	4.93
11	A	1417	1390	11.41
12	A	1357	1332	5.43
13	A	1285	1260	6.21
14	A	1274	1250	1.56
15	A	1222	1199	31.24
16	A	1171	1149	4.17
17	A	1118	1098	2.16
18	A	1093	1072	0.72
19	A	1017	998	0.22
20	A	961	943	30.16
21	A	919	901	20.07
22	A	872	855	2.90
23	A	779	764	16.12
24	A	691	678	56.08
25	A	482	473	1.58
26	A	350	343	5.21
27	A	271	266	2.45
28	A	220	216	1.48
29	A	157	154	3.07
30	A	88	87	0.32

Unscaled Zero Point Vibrational Energy (zpe) 21335.3 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 20936.4 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 LSDA/6-31G**

A	B	C
0.49444	0.04952	0.04777

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.765	0.817	0.116
C2	0.511	0.169	0.454
C3	1.594	0.235	-0.324
C4	2.902	-0.379	-0.013
Cl5	-2.088	-0.394	-0.106
H6	-1.122	1.490	0.914
H7	-0.691	1.388	-0.823
H8	0.550	-0.391	1.400
H9	1.515	0.790	-1.272
H10	2.880	-0.915	0.950
H11	3.204	-1.096	-0.798
H12	3.705	0.379	0.034

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4709	2.4699	3.8597	1.8068	1.1024	1.1021	2.1994	2.6700	4.1210	4.5000	4.4927
C2	1.4709		1.3357	2.4973	2.7171	2.1500	2.1364	1.0995	2.0918	2.6518	3.2280	3.2288
C3	2.4699	1.3357		1.4778	3.7415	3.2381	2.6079	2.1106	1.1015	2.1440	2.1415	2.1460
C4	3.8597	2.4973	1.4778		4.9906	4.5327	4.0852	2.7441	2.2079	1.1020	1.1051	1.1050
Cl5	1.8068	2.7171	3.7415	4.9906		2.3494	2.3749	3.0374	3.9673	5.1052	5.3825	5.8458
H6	1.1024	2.1500	3.2381	4.5327	2.3494		1.7928	2.5629	3.4962	4.6691	5.3225	5.0311
H7	1.1021	2.1364	2.6079	4.0852	2.3749	1.7928		3.1062	2.3293	4.6041	4.6194	4.5913
H8	2.1994	1.0995	2.1106	2.7441	3.0374	2.5629	3.1062		3.0768	2.4304	3.5175	3.5234
H9	2.6700	2.0918	1.1015	2.2079	3.9673	3.4962	2.3293	3.0768		3.1152	2.5751	2.5831
H10	4.1210	2.6518	2.1440	1.1020	5.1052	4.6691	4.6041	2.4304	3.1152		1.7866	1.7867
H11	4.5000	3.2280	2.1415	1.1051	5.3825	5.3225	4.6194	3.5175	2.5751	1.7866		1.7657
H12	4.4927	3.2288	2.1460	1.1050	5.8458	5.0311	4.5913	3.5234	2.5831	1.7867	1.7657

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	123.221	C1	C2	H8	116.930
C2	C1	Cl5	111.575	C2	C1	H6	112.553
C2	C1	H7	111.459	C2	C3	C4	125.072
C2	C3	H9	117.932	C3	C2	H8	119.848
C3	C4	H10	111.592	C3	C4	H11	111.195
C3	C4	H12	111.558	C4	C3	H9	116.996
Cl5	C1	H6	105.130	Cl5	C1	H7	106.951
H6	C1	H7	108.826	H10	C4	H11	108.095
H10	C4	H12	108.108	H11	C4	H12	106.054

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.437
2	C	-0.043
3	C	-0.064
4	C	-0.478
5	Cl	-0.073
6	H	0.197
7	H	0.184
8	H	0.124
9	H	0.114
10	H	0.151
11	H	0.164
12	H	0.160

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

	x	y	z	Total
	2.314	1.177	0.155	2.601
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.733	-2.038	-1.022
y	-2.038	-37.437	-0.785
z	-1.022	-0.785	-36.938

Traceless
	x	y	z
x	-1.545	-2.038	-1.022
y	-2.038	0.398	-0.785
z	-1.022	-0.785	1.147

Polar
3z²-r²	2.295
x²-y²	-1.296
xy	-2.038
xz	-1.022
yz	-0.785

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

	x	y	z
x	12.069	0.107	-0.790
y	0.107	6.262	-0.419
z	-0.790	-0.419	6.554

<r²> (average value of r²) Å²

<r²>	229.006
(<r²>)^1/2	15.133

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

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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