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 HF/CEP-31G*

	hartrees
Energy at 0K	-40.688183
Energy at 298.15K	-40.695486
HF Energy	-40.688183
Nuclear repulsion energy	88.869867

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 HF/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3388	3042	11.42
2	A'	3332	2992	42.81
3	A'	3298	2962	34.09
4	A'	3288	2953	42.75
5	A'	3217	2888	57.05
6	A'	1906	1712	2.32
7	A'	1622	1456	10.63
8	A'	1615	1451	0.83
9	A'	1553	1395	4.65
10	A'	1460	1311	56.31
11	A'	1442	1295	15.09
12	A'	1415	1270	0.03
13	A'	1207	1084	0.23
14	A'	1115	1001	11.10
15	A'	981	881	7.99
16	A'	765	687	32.88
17	A'	618	555	7.27
18	A'	353	317	1.65
19	A'	183	165	0.97
20	A"	3346	3005	23.42
21	A"	3272	2938	53.22
22	A"	1610	1446	7.06
23	A"	1305	1172	6.09
24	A"	1185	1064	10.92
25	A"	1112	998	44.85
26	A"	1043	937	0.01
27	A"	818	735	0.41
28	A"	255	229	6.04
29	A"	216	194	1.87
30	A"	112	101	1.79

Unscaled Zero Point Vibrational Energy (zpe) 23515.2 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 21116.6 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 HF/CEP-31G*

A	B	C
0.35151	0.05879	0.05133

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.328	0.282	0.000
C2	0.000	1.017	0.000
C3	1.234	0.487	0.000
C4	2.505	1.316	0.000
Cl5	-1.200	-1.516	0.000
H6	-1.907	0.542	0.881
H7	-1.907	0.542	-0.881
H8	-0.118	2.096	0.000
H9	1.352	-0.587	0.000
H10	2.286	2.384	0.000
H11	3.110	1.088	0.880
H12	3.110	1.088	-0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5176	2.5696	3.9693	1.8023	1.0860	1.0860	2.1799	2.8169	4.1804	4.5955	4.5955
C2	1.5176		1.3427	2.5224	2.8027	2.1536	2.1536	1.0849	2.0977	2.6633	3.2332	3.2332
C3	2.5696	1.3427		1.5172	3.1520	3.2622	3.2622	2.1010	1.0806	2.1688	2.1578	2.1578
C4	3.9693	2.5224	1.5172		4.6629	4.5647	4.5647	2.7362	2.2248	1.0897	1.0925	1.0925
Cl5	1.8023	2.8027	3.1520	4.6629		2.3473	2.3473	3.7699	2.7156	5.2304	5.1117	5.1117
H6	1.0860	2.1536	3.2622	4.5647	2.3473		1.7625	2.5279	3.5593	4.6635	5.0467	5.3452
H7	1.0860	2.1536	3.2622	4.5647	2.3473	1.7625		2.5279	3.5593	4.6635	5.3452	5.0467
H8	2.1799	1.0849	2.1010	2.7362	3.7699	2.5279	2.5279		3.0588	2.4214	3.4949	3.4949
H9	2.8169	2.0977	1.0806	2.2248	2.7156	3.5593	3.5593	3.0588		3.1139	2.5826	2.5826
H10	4.1804	2.6633	2.1688	1.0897	5.2304	4.6635	4.6635	2.4214	3.1139		1.7703	1.7703
H11	4.5955	3.2332	2.1578	1.0925	5.1117	5.0467	5.3452	3.4949	2.5826	1.7703		1.7600
H12	4.5955	3.2332	2.1578	1.0925	5.1117	5.3452	5.0467	3.4949	2.5826	1.7703	1.7600

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	127.784	C1	C2	H8	112.722
C2	C1	Cl5	114.909	C2	C1	H6	110.526
C2	C1	H7	110.526	C2	C3	C4	123.649
C2	C3	H9	119.519	C3	C2	H8	119.494
C3	C4	H10	111.538	C3	C4	H11	110.493
C3	C4	H12	110.493	C4	C3	H9	116.832
Cl5	C1	H6	106.041	Cl5	C1	H7	106.041
H6	C1	H7	108.480	H10	C4	H11	108.435
H10	C4	H12	108.435	H11	C4	H12	107.315

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.187
2	C	-0.290
3	C	-0.154
4	C	-0.410
5	Cl	-0.195
6	H	0.149
7	H	0.149
8	H	0.270
9	H	0.297
10	H	0.138
11	H	0.116
12	H	0.116

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

	x	y	z	Total
	0.405	2.245	0.000	2.281
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.016	-3.203	0.000
y	-3.203	-38.337	0.000
z	0.000	0.000	-39.091

Traceless
	x	y	z
x	3.698	-3.203	0.000
y	-3.203	-1.284	0.000
z	0.000	0.000	-2.415

Polar
3z²-r²	-4.829
x²-y²	3.321
xy	-3.203
xz	0.000
yz	0.000

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

	x	y	z
x	9.559	0.172	0.000
y	0.172	8.164	0.000
z	0.000	0.000	4.881

<r²> (average value of r²) Å²

<r²>	150.299
(<r²>)^1/2	12.260

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-40.691367
Energy at 298.15K	-40.698650
HF Energy	-40.691367
Nuclear repulsion energy	87.866982

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 HF/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3379	3034	32.23
2	A	3361	3018	5.32
3	A	3339	2998	42.11
4	A	3305	2968	36.27
5	A	3301	2964	31.61
6	A	3273	2939	50.85
7	A	3217	2889	55.54
8	A	1897	1704	11.08
9	A	1624	1458	9.80
10	A	1617	1452	3.99
11	A	1610	1445	7.89
12	A	1552	1393	5.51
13	A	1463	1314	27.92
14	A	1443	1296	1.11
15	A	1400	1257	62.05
16	A	1304	1171	1.10
17	A	1215	1091	2.05
18	A	1179	1059	10.14
19	A	1164	1046	2.98
20	A	1121	1006	47.35
21	A	1027	922	4.80
22	A	969	870	2.04
23	A	884	794	14.44
24	A	756	679	86.57
25	A	518	465	2.05
26	A	377	339	4.11
27	A	293	263	2.53
28	A	221	199	0.88
29	A	169	152	2.55
30	A	94	84	0.47

Unscaled Zero Point Vibrational Energy (zpe) 23535.2 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 21134.7 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 HF/CEP-31G*

A	B	C
0.49266	0.04818	0.04647

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.786	0.824	0.129
C2	0.522	0.148	0.454
C3	1.613	0.257	-0.323
C4	2.953	-0.384	-0.017
Cl5	-2.115	-0.394	-0.112
H6	-1.125	1.458	0.941
H7	-0.726	1.401	-0.786
H8	0.552	-0.439	1.364
H9	1.551	0.839	-1.237
H10	2.918	-0.951	0.913
H11	3.244	-1.060	-0.824
H12	3.732	0.377	0.069

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5080	2.5067	3.9320	1.8177	1.0848	1.0835	2.2155	2.7074	4.1814	4.5499	4.5411
C2	1.5080		1.3445	2.5327	2.7504	2.1603	2.1602	1.0825	2.0968	2.6754	3.2411	3.2415
C3	2.5067	1.3445		1.5162	3.7902	3.2464	2.6450	2.1110	1.0847	2.1653	2.1556	2.1583
C4	3.9320	2.5327	1.5162		5.0683	4.5762	4.1608	2.7703	2.2240	1.0896	1.0925	1.0926
Cl5	1.8177	2.7504	3.7902	5.0683		2.3489	2.3668	3.0481	4.0276	5.1660	5.4468	5.9002
H6	1.0848	2.1603	3.2464	4.5762	2.3489		1.7730	2.5670	3.5056	4.7065	5.3431	5.0522
H7	1.0835	2.1602	2.6450	4.1608	2.3668	1.7730		3.1046	2.3889	4.6579	4.6715	4.6539
H8	2.2155	1.0825	2.1110	2.7703	3.0481	2.5670	3.1046		3.0647	2.4625	3.5245	3.5292
H9	2.7074	2.0968	1.0847	2.2240	4.0276	3.5056	2.3889	3.0647		3.1127	2.5771	2.5836
H10	4.1814	2.6754	2.1653	1.0896	5.1660	4.7065	4.6579	2.4625	3.1127		1.7707	1.7711
H11	4.5499	3.2411	2.1556	1.0925	5.4468	5.3431	4.6715	3.5245	2.5771	1.7707		1.7612
H12	4.5411	3.2415	2.1583	1.0926	5.9002	5.0522	4.6539	3.5292	2.5836	1.7711	1.7612

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	122.890	C1	C2	H8	116.618
C2	C1	Cl5	111.253	C2	C1	H6	111.827
C2	C1	H7	111.893	C2	C3	C4	124.478
C2	C3	H9	118.965	C3	C2	H8	120.491
C3	C4	H10	111.338	C3	C4	H11	110.384
C3	C4	H12	110.594	C4	C3	H9	116.556
Cl5	C1	H6	105.241	Cl5	C1	H7	106.579
H6	C1	H7	109.713	H10	C4	H11	108.483
H10	C4	H12	108.510	H11	C4	H12	107.413

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.258
2	C	-0.157
3	C	-0.252
4	C	-0.377
5	Cl	-0.209
6	H	0.153
7	H	0.173
8	H	0.287
9	H	0.265
10	H	0.142
11	H	0.118
12	H	0.115

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

	x	y	z	Total
	2.426	1.400	0.178	2.807
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.157	-2.121	-1.318
y	-2.121	-37.248	-1.126
z	-1.318	-1.126	-36.558

Traceless
	x	y	z
x	-3.254	-2.121	-1.318
y	-2.121	1.110	-1.126
z	-1.318	-1.126	2.144

Polar
3z²-r²	4.289
x²-y²	-2.909
xy	-2.121
xz	-1.318
yz	-1.126

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

	x	y	z
x	11.189	0.644	-0.962
y	0.644	6.174	-0.162
z	-0.962	-0.162	6.039

<r²> (average value of r²) Å²

<r²>	161.050
(<r²>)^1/2	12.691

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

using model chemistry: HF/CEP-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: HF/CEP-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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