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	hartrees
Energy at 0K	-614.423503
Energy at 298.15K	-614.429373
HF Energy	-614.423503
Nuclear repulsion energy	159.747414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3882	3733	50.65
2	A'	3106	2987	13.71
3	A'	3019	2903	34.09
4	A'	1519	1461	3.63
5	A'	1487	1431	4.40
6	A'	1447	1392	1.88
7	A'	1295	1245	1.67
8	A'	1231	1184	39.01
9	A'	1089	1047	102.87
10	A'	1035	995	12.83
11	A'	787	757	63.32
12	A'	393	378	2.43
13	A'	246	237	8.96
14	A"	3169	3048	4.41
15	A"	3058	2941	25.75
16	A"	1303	1253	0.09
17	A"	1205	1159	0.43
18	A"	1059	1018	1.62
19	A"	796	766	0.29
20	A"	209	201	106.40
21	A"	119	115	18.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.961	-0.553	0.000
C2	0.000	0.611	0.000
Cl3	-1.682	0.014	0.000
O4	2.261	0.002	0.000
H5	0.785	-1.171	0.887
H6	0.785	-1.171	-0.887
H7	0.131	1.226	0.888
H8	0.131	1.226	-0.888
H9	2.905	-0.708	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5097	2.7029	1.4139	1.0955	1.0955	2.1541	2.1541	1.9499
C2	1.5097		1.7848	2.3416	2.1404	2.1404	1.0875	1.0875	3.1900
Cl3	2.7029	1.7848		3.9429	2.8773	2.8773	2.3545	2.3545	4.6429
O4	1.4139	2.3416	3.9429		2.0838	2.0838	2.6115	2.6115	0.9584
H5	1.0955	2.1404	2.8773	2.0838		1.7746	2.4845	3.0534	2.3438
H6	1.0955	2.1404	2.8773	2.0838	1.7746		3.0534	2.4845	2.3438
H7	2.1541	1.0875	2.3545	2.6115	2.4845	3.0534		1.7752	3.4953
H8	2.1541	1.0875	2.3545	2.6115	3.0534	2.4845	1.7752		3.4953
H9	1.9499	3.1900	4.6429	0.9584	2.3438	2.3438	3.4953	3.4953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.975	C1	C2	H7	111.037
C1	C2	H8	111.037	C1	O4	H9	109.049
C2	C1	O4	106.388	C2	C1	H5	109.462
C2	C1	H6	109.462	Cl3	C2	H7	107.629
Cl3	C2	H8	107.629	O4	C1	H5	111.654
O4	C1	H6	111.654	H5	C1	H6	108.189
H7	C2	H8	109.412

All results from a given calculation for CH₂ClCH₂OH (2-Chloroethanol)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.108
2	C	-0.192
3	Cl	-0.287
4	O	-0.439
5	H	0.235
6	H	0.235
7	H	0.221
8	H	0.221
9	H	0.113

	x	y	z	Total
	1.667	-0.974	0.000	1.931
CHELPG
AIM
ESP

	x	y	z
x	8.512	0.073	0.000
y	0.073	6.339	0.000
z	0.000	0.000	5.829

<r²>	137.367
(<r²>)^1/2	11.720

All results from a given calculation for CH2ClCH2OH (2-Chloroethanol)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂ClCH₂OH (2-Chloroethanol)