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	hartrees
Energy at 0K	-614.337454
Energy at 298.15K	-614.343183
HF Energy	-614.337454
Nuclear repulsion energy	158.425119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3723	3698	29.49
2	A'	3019	2998	15.71
3	A'	2921	2901	39.61
4	A'	1473	1462	2.14
5	A'	1440	1430	2.97
6	A'	1399	1390	1.98
7	A'	1251	1243	1.62
8	A'	1194	1185	37.64
9	A'	1028	1021	76.93
10	A'	997	990	27.49
11	A'	751	745	58.52
12	A'	377	374	2.19
13	A'	236	234	8.52
14	A"	3078	3056	7.36
15	A"	2956	2936	34.57
16	A"	1257	1248	0.14
17	A"	1159	1151	0.18
18	A"	1021	1014	2.23
19	A"	777	772	0.33
20	A"	184	183	94.92
21	A"	113	112	23.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.972	-0.555	0.000
C2	0.000	0.612	0.000
Cl3	-1.696	0.006	0.000
O4	2.280	0.021	0.000
H5	0.795	-1.180	0.894
H6	0.795	-1.180	-0.894
H7	0.128	1.231	0.894
H8	0.128	1.231	-0.894
H9	2.924	-0.704	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5189	2.7267	1.4290	1.1045	1.1045	2.1687	2.1687	1.9573
C2	1.5189		1.8014	2.3549	2.1542	2.1542	1.0954	1.0954	3.2061
Cl3	2.7267	1.8014		3.9759	2.9004	2.9004	2.3731	2.3731	4.6741
O4	1.4290	2.3549	3.9759		2.1079	2.1079	2.6252	2.6252	0.9699
H5	1.1045	2.1542	2.9004	2.1079		1.7878	2.5013	3.0748	2.3568
H6	1.1045	2.1542	2.9004	2.1079	1.7878		3.0748	2.5013	2.3568
H7	2.1687	1.0954	2.3731	2.6252	2.5013	3.0748		1.7886	3.5154
H8	2.1687	1.0954	2.3731	2.6252	3.0748	2.5013	1.7886		3.5154
H9	1.9573	3.2061	4.6741	0.9699	2.3568	2.3568	3.5154	3.5154

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.122	C1	C2	H7	111.069
C1	C2	H8	111.069	C1	O4	H9	107.823
C2	C1	O4	105.999	C2	C1	H5	109.386
C2	C1	H6	109.386	Cl3	C2	H7	107.497
Cl3	C2	H8	107.497	O4	C1	H5	111.982
O4	C1	H6	111.982	H5	C1	H6	108.061
H7	C2	H8	109.456

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

using model chemistry: PBEPBEultrafine/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	0.015
2	C	-0.109
3	Cl	-0.165
4	O	-0.310
5	H	0.065
6	H	0.065
7	H	0.120
8	H	0.120
9	H	0.198

	x	y	z	Total
	1.728	-0.933	0.000	1.964
CHELPG
AIM
ESP

	x	y	z
x	8.105	0.069	0.000
y	0.069	5.721	0.000
z	0.000	0.000	5.016

<r²>	139.161
(<r²>)^1/2	11.797

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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