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-121G*

	hartrees
Energy at 0K	-40.703121
Energy at 298.15K	-40.710410
HF Energy	-40.703121
Nuclear repulsion energy	89.214007

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-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3350	3026	12.12
2	A'	3293	2975	35.61
3	A'	3262	2947	29.60
4	A'	3254	2939	33.02
5	A'	3180	2873	50.79
6	A'	1874	1693	1.96
7	A'	1625	1468	10.15
8	A'	1619	1462	1.18
9	A'	1551	1401	4.80
10	A'	1462	1320	56.83
11	A'	1434	1296	7.92
12	A'	1414	1277	1.00
13	A'	1197	1081	0.18
14	A'	1105	998	10.98
15	A'	972	878	9.60
16	A'	761	688	32.09
17	A'	619	559	7.74
18	A'	353	318	1.61
19	A'	182	165	0.98
20	A"	3309	2989	16.99
21	A"	3236	2923	44.78
22	A"	1613	1457	6.17
23	A"	1308	1182	5.01
24	A"	1174	1060	6.66
25	A"	1090	985	46.13
26	A"	1043	943	0.03
27	A"	801	723	0.61
28	A"	252	228	6.02
29	A"	210	190	1.18
30	A"	109	99	1.74

Unscaled Zero Point Vibrational Energy (zpe) 23324.6 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 21071.4 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 HF/CEP-121G*

A	B	C
0.35499	0.05906	0.05159

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.321	0.276	0.000
C2	0.000	1.011	0.000
C3	1.223	0.501	0.000
C4	2.489	1.327	0.000
Cl5	-1.190	-1.521	0.000
H6	-1.899	0.534	0.878
H7	-1.899	0.534	-0.878
H8	-0.129	2.086	0.000
H9	1.349	-0.570	0.000
H10	2.274	2.391	0.000
H11	3.094	1.100	0.876
H12	3.094	1.100	-0.876

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5120	2.5537	3.9527	1.8022	1.0822	1.0822	2.1676	2.8009	4.1707	4.5755	4.5755
C2	1.5120		1.3250	2.5092	2.7982	2.1462	2.1462	1.0827	2.0787	2.6593	3.2164	3.2164
C3	2.5537	1.3250		1.5123	3.1476	3.2432	3.2432	2.0836	1.0783	2.1627	2.1509	2.1509
C4	3.9527	2.5092	1.5123		4.6526	4.5453	4.5453	2.7263	2.2134	1.0858	1.0880	1.0880
Cl5	1.8022	2.7982	3.1476	4.6526		2.3446	2.3446	3.7604	2.7109	5.2249	5.0973	5.0973
H6	1.0822	2.1462	3.2432	4.5453	2.3446		1.7554	2.5131	3.5412	4.6511	5.0249	5.3221
H7	1.0822	2.1462	3.2432	4.5453	2.3446	1.7554		2.5131	3.5412	4.6511	5.3221	5.0249
H8	2.1676	1.0827	2.0836	2.7263	3.7604	2.5131	2.5131		3.0400	2.4218	3.4822	3.4822
H9	2.8009	2.0787	1.0783	2.2134	2.7109	3.5412	3.5412	3.0400		3.1021	2.5689	2.5689
H10	4.1707	2.6593	2.1627	1.0858	5.2249	4.6511	4.6511	2.4218	3.1021		1.7626	1.7626
H11	4.5755	3.2164	2.1509	1.0880	5.0973	5.0249	5.3221	3.4822	2.5689	1.7626		1.7515
H12	4.5755	3.2164	2.1509	1.0880	5.0973	5.3221	5.0249	3.4822	2.5689	1.7626	1.7515

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	128.229	C1	C2	H8	112.257
C2	C1	Cl5	114.915	C2	C1	H6	110.553
C2	C1	H7	110.553	C2	C3	C4	124.218
C2	C3	H9	119.398	C3	C2	H8	119.513
C3	C4	H10	111.649	C3	C4	H11	110.561
C3	C4	H12	110.561	C4	C3	H9	116.385
Cl5	C1	H6	106.048	Cl5	C1	H7	106.048
H6	C1	H7	108.399	H10	C4	H11	108.357
H10	C4	H12	108.357	H11	C4	H12	107.211

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.242
2	C	-0.268
3	C	-0.072
4	C	-0.558
5	Cl	-0.204
6	H	0.196
7	H	0.196
8	H	0.208
9	H	0.231
10	H	0.175
11	H	0.168
12	H	0.168

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

	x	y	z	Total
	0.355	2.209	0.000	2.237
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.145	-3.075	0.000
y	-3.075	-38.523	0.000
z	0.000	0.000	-39.261

Traceless
	x	y	z
x	3.747	-3.075	0.000
y	-3.075	-1.320	0.000
z	0.000	0.000	-2.427

Polar
3z²-r²	-4.853
x²-y²	3.378
xy	-3.075
xz	0.000
yz	0.000

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

	x	y	z
x	10.051	0.130	0.000
y	0.130	8.633	0.000
z	0.000	0.000	5.532

<r²> (average value of r²) Å²

<r²>	149.625
(<r²>)^1/2	12.232

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-40.705974
Energy at 298.15K	-40.713253
HF Energy	-40.705974
Nuclear repulsion energy	88.221113

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-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3343	3020	27.72
2	A	3323	3002	7.68
3	A	3302	2983	35.42
4	A	3270	2954	27.93
5	A	3266	2950	24.31
6	A	3237	2924	42.59
7	A	3181	2874	48.92
8	A	1863	1683	11.44
9	A	1626	1469	10.85
10	A	1620	1463	2.31
11	A	1613	1457	6.91
12	A	1550	1401	4.71
13	A	1462	1321	27.83
14	A	1435	1297	2.99
15	A	1403	1267	58.44
16	A	1300	1175	1.18
17	A	1211	1094	1.14
18	A	1172	1059	6.36
19	A	1147	1036	3.68
20	A	1094	989	48.81
21	A	1026	927	3.94
22	A	959	866	2.64
23	A	868	784	18.57
24	A	751	679	81.09
25	A	519	469	2.06
26	A	377	341	4.07
27	A	293	265	2.31
28	A	216	195	0.92
29	A	168	151	2.37
30	A	93	84	0.49

Unscaled Zero Point Vibrational Energy (zpe) 23344.5 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 21089.4 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 HF/CEP-121G*

A	B	C
0.49650	0.04852	0.04677

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.781	0.824	0.126
C2	0.524	0.151	0.447
C3	1.605	0.253	-0.318
C4	2.941	-0.384	-0.017
Cl5	-2.109	-0.393	-0.109
H6	-1.116	1.458	0.934
H7	-0.725	1.398	-0.787
H8	0.551	-0.429	1.358
H9	1.547	0.828	-1.232
H10	2.913	-0.946	0.912
H11	3.231	-1.060	-0.818
H12	3.718	0.374	0.064

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5031	2.4924	3.9156	1.8171	1.0809	1.0800	2.2045	2.6945	4.1702	4.5310	4.5219
C2	1.5031		1.3273	2.5183	2.7462	2.1538	2.1540	1.0800	2.0793	2.6689	3.2233	3.2244
C3	2.4924	1.3273		1.5111	3.7753	3.2284	2.6380	2.0935	1.0821	2.1587	2.1489	2.1514
C4	3.9156	2.5183	1.5111		5.0514	4.5564	4.1488	2.7578	2.2121	1.0854	1.0879	1.0880
Cl5	1.8171	2.7462	3.7753	5.0514		2.3460	2.3634	3.0379	4.0148	5.1544	5.4278	5.8803
H6	1.0809	2.1538	3.2284	4.5564	2.3460		1.7660	2.5534	3.4900	4.6918	5.3204	5.0305
H7	1.0800	2.1540	2.6380	4.1488	2.3634	1.7660		3.0929	2.3840	4.6491	4.6573	4.6387
H8	2.2045	1.0800	2.0935	2.7578	3.0379	2.5534	3.0929		3.0465	2.4587	3.5093	3.5143
H9	2.6945	2.0793	1.0821	2.2121	4.0148	3.4900	2.3840	3.0465		3.1002	2.5637	2.5699
H10	4.1702	2.6689	2.1587	1.0854	5.1544	4.6918	4.6491	2.4587	3.1002		1.7627	1.7629
H11	4.5310	3.2233	2.1489	1.0879	5.4278	5.3204	4.6573	3.5093	2.5637	1.7627		1.7524
H12	4.5219	3.2244	2.1514	1.0880	5.8803	5.0305	4.6387	3.5143	2.5699	1.7629	1.7524

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	123.303	C1	C2	H8	116.208
C2	C1	Cl5	111.253	C2	C1	H6	111.878
C2	C1	H7	111.961	C2	C3	C4	124.934
C2	C3	H9	118.961	C3	C2	H8	120.486
C3	C4	H10	111.431	C3	C4	H11	110.493
C3	C4	H12	110.683	C4	C3	H9	116.105
Cl5	C1	H6	105.252	Cl5	C1	H7	106.538
H6	C1	H7	109.615	H10	C4	H11	108.399
H10	C4	H12	108.413	H11	C4	H12	107.289

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.314
2	C	-0.152
3	C	-0.131
4	C	-0.555
5	Cl	-0.201
6	H	0.199
7	H	0.211
8	H	0.221
9	H	0.204
10	H	0.181
11	H	0.171
12	H	0.168

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

	x	y	z	Total
	2.375	1.394	0.172	2.759
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.221	-2.158	-1.237
y	-2.158	-37.402	-1.107
z	-1.237	-1.107	-36.770

Traceless
	x	y	z
x	-3.135	-2.158	-1.237
y	-2.158	1.094	-1.107
z	-1.237	-1.107	2.041

Polar
3z²-r²	4.082
x²-y²	-2.819
xy	-2.158
xz	-1.237
yz	-1.107

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

	x	y	z
x	11.529	0.510	-0.997
y	0.510	6.679	-0.234
z	-0.997	-0.234	6.795

<r²> (average value of r²) Å²

<r²>	160.167
(<r²>)^1/2	12.656

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

using model chemistry: HF/CEP-121G*

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-121G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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