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	hartrees
Energy at 0K	-614.263837
Energy at 298.15K	-614.269575
HF Energy	-614.263837
Nuclear repulsion energy	157.974839

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3682	3661	25.51
2	A'	3016	2999	16.14
3	A'	2903	2887	45.61
4	A'	1451	1442	1.90
5	A'	1420	1412	3.33
6	A'	1395	1387	1.64
7	A'	1241	1234	5.79
8	A'	1184	1177	38.34
9	A'	1051	1045	79.37
10	A'	1005	999	24.26
11	A'	754	750	61.79
12	A'	377	375	1.73
13	A'	237	235	8.51
14	A"	3084	3066	8.58
15	A"	2941	2924	49.51
16	A"	1241	1234	0.12
17	A"	1146	1140	0.23
18	A"	1005	999	2.87
19	A"	778	773	0.29
20	A"	193	192	96.33
21	A"	115	115	22.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.984	-0.557	0.000
C2	0.000	0.607	0.000
Cl3	-1.702	0.001	0.000
O4	2.279	0.036	0.000
H5	0.800	-1.191	0.901
H6	0.800	-1.191	-0.901
H7	0.133	1.235	0.901
H8	0.133	1.235	-0.901
H9	2.927	-0.694	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5234	2.7427	1.4246	1.1167	1.1167	2.1784	2.1784	1.9481
C2	1.5234		1.8063	2.3494	2.1640	2.1640	1.1066	1.1066	3.2029
Cl3	2.7427	1.8063		3.9810	2.9141	2.9141	2.3874	2.3874	4.6806
O4	1.4246	2.3494	3.9810		2.1222	2.1222	2.6184	2.6184	0.9761
H5	1.1167	2.1640	2.9141	2.1222		1.8010	2.5160	3.0946	2.3623
H6	1.1167	2.1640	2.9141	2.1222	1.8010		3.0946	2.5160	2.3623
H7	2.1784	1.1066	2.3874	2.6184	2.5160	3.0946		1.8025	3.5128
H8	2.1784	1.1066	2.3874	2.6184	3.0946	2.5160	1.8025		3.5128
H9	1.9481	3.2029	4.6806	0.9761	2.3623	2.3623	3.5128	3.5128

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.631	C1	C2	H7	110.857
C1	C2	H8	110.857	C1	O4	H9	106.997
C2	C1	O4	105.633	C2	C1	H5	109.131
C2	C1	H6	109.131	Cl3	C2	H7	107.656
Cl3	C2	H8	107.656	O4	C1	H5	112.689
O4	C1	H6	112.689	H5	C1	H6	107.493
H7	C2	H8	109.069

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.098
2	C	-0.096
3	Cl	-0.131
4	O	-0.242
5	H	0.029
6	H	0.029
7	H	0.083
8	H	0.083
9	H	0.146

	x	y	z	Total
	1.848	-0.911	0.000	2.060
CHELPG
AIM
ESP

	x	y	z
x	7.237	0.114	0.000
y	0.114	4.943	0.000
z	0.000	0.000	4.255

<r²>	139.411
(<r²>)^1/2	11.807

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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