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	hartrees
Energy at 0K	-614.660422
Energy at 298.15K	-614.666098
HF Energy	-614.660422
Nuclear repulsion energy	156.953265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3681	3669	30.68
2	A'	3020	3009	13.87
3	A'	2931	2921	34.62
4	A'	1484	1479	2.33
5	A'	1454	1449	2.32
6	A'	1393	1388	2.62
7	A'	1253	1249	1.38
8	A'	1192	1188	39.40
9	A'	977	974	2.04
10	A'	968	965	102.13
11	A'	709	707	66.01
12	A'	366	365	1.71
13	A'	238	237	9.03
14	A"	3077	3066	5.75
15	A"	2965	2954	26.72
16	A"	1263	1258	0.12
17	A"	1160	1156	0.18
18	A"	1021	1017	1.35
19	A"	779	776	0.32
20	A"	183	182	90.34
21	A"	105	105	24.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.986	-0.547	0.000
C2	0.000	0.617	0.000
Cl3	-1.718	-0.017	0.000
O4	2.305	0.050	0.000
H5	0.832	-1.169	0.894
H6	0.832	-1.169	-0.894
H7	0.110	1.234	0.894
H8	0.110	1.234	-0.894
H9	2.965	-0.663	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5257	2.7552	1.4472	1.0998	1.0998	2.1769	2.1769	1.9823
C2	1.5257		1.8312	2.3736	2.1638	2.1638	1.0917	1.0917	3.2296
Cl3	2.7552	1.8312		4.0230	2.9370	2.9370	2.3885	2.3885	4.7270
O4	1.4472	2.3736	4.0230		2.1102	2.1102	2.6496	2.6496	0.9715
H5	1.0998	2.1638	2.9370	2.1102		1.7872	2.5094	3.0810	2.3674
H6	1.0998	2.1638	2.9370	2.1102	1.7872		3.0810	2.5094	2.3674
H7	2.1769	1.0917	2.3885	2.6496	2.5094	3.0810		1.7882	3.5427
H8	2.1769	1.0917	2.3885	2.6496	3.0810	2.5094	1.7882		3.5427
H9	1.9823	3.2296	4.7270	0.9715	2.3674	2.3674	3.5427	3.5427

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.992	C1	C2	H7	111.474
C1	C2	H8	111.474	C1	O4	H9	108.478
C2	C1	O4	105.932	C2	C1	H5	109.946
C2	C1	H6	109.946	Cl3	C2	H7	106.865
Cl3	C2	H8	106.865	O4	C1	H5	111.157
O4	C1	H6	111.157	H5	C1	H6	108.683
H7	C2	H8	109.964

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

using model chemistry: BLYP/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	-0.010
2	C	-0.140
3	Cl	-0.270
4	O	-0.450
5	H	0.198
6	H	0.198
7	H	0.181
8	H	0.181
9	H	0.111

	x	y	z	Total
	1.636	-0.941	0.000	1.888
CHELPG
AIM
ESP

	x	y	z
x	9.284	0.104	0.000
y	0.104	6.754	0.000
z	0.000	0.000	6.206

<r²>	142.308
(<r²>)^1/2	11.929

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

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

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