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	hartrees
Energy at 0K	-614.337442
Energy at 298.15K	-614.343177
HF Energy	-614.337442
Nuclear repulsion energy	158.422381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3726	3700	29.51
2	A'	3019	2998	15.74
3	A'	2921	2901	39.51
4	A'	1472	1462	2.16
5	A'	1439	1429	2.93
6	A'	1398	1388	2.09
7	A'	1250	1241	2.04
8	A'	1192	1184	37.03
9	A'	1028	1021	77.68
10	A'	997	990	26.95
11	A'	751	745	58.42
12	A'	377	374	2.19
13	A'	236	234	8.49
14	A"	3078	3056	7.38
15	A"	2957	2936	34.51
16	A"	1255	1246	0.14
17	A"	1158	1150	0.19
18	A"	1019	1012	2.23
19	A"	776	770	0.32
20	A"	190	189	98.03
21	A"	112	112	20.34

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	-1.179	0.894
H6	0.795	-1.179	-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		1.5190	2.7267	1.4289	1.1045	1.1045	2.1687	2.1687	1.9574
C2	1.5190		1.8015	2.3549	2.1540	2.1540	1.0954	1.0954	3.2063
Cl3	2.7267	1.8015		3.9759	2.8999	2.8999	2.3733	2.3733	4.6742
O4	1.4289	2.3549	3.9759		2.1080	2.1080	2.6252	2.6252	0.9699
H5	1.1045	2.1540	2.8999	2.1080		1.7879	2.5010	3.0746	2.3572
H6	1.1045	2.1540	2.8999	2.1080	1.7879		3.0746	2.5010	2.3572
H7	2.1687	1.0954	2.3733	2.6252	2.5010	3.0746		1.7887	3.5155
H8	2.1687	1.0954	2.3733	2.6252	3.0746	2.5010	1.7887		3.5155
H9	1.9574	3.2063	4.6742	0.9699	2.3572	2.3572	3.5155	3.5155

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.110	C1	C2	H7	111.064
C1	C2	H8	111.064	C1	O4	H9	107.834
C2	C1	O4	105.999	C2	C1	H5	109.366
C2	C1	H6	109.366	Cl3	C2	H7	107.503
Cl3	C2	H8	107.503	O4	C1	H5	111.995
O4	C1	H6	111.995	H5	C1	H6	108.072
H7	C2	H8	109.468

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

using model chemistry: PBEPBE/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
	1.729	-0.932	0.000	1.964
CHELPG
AIM
ESP

	x	y	z
x	8.106	0.069	0.000
y	0.069	5.721	0.000
z	0.000	0.000	5.016

<r²>	139.162
(<r²>)^1/2	11.797

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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