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	hartrees
Energy at 0K	-607.633042
Energy at 298.15K	-607.638786
HF Energy	-607.633042
Nuclear repulsion energy	155.576788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3800	3339	25.34
2	A'	3395	2984	0.16
3	A'	3295	2896	6.85
4	A'	1690	1485	1.18
5	A'	1643	1444	4.41
6	A'	1616	1420	1.76
7	A'	1436	1262	0.12
8	A'	1337	1175	29.63
9	A'	1175	1033	6.70
10	A'	1094	961	2.88
11	A'	883	776	39.05
12	A'	385	338	0.67
13	A'	241	212	9.12
14	A"	3519	3093	0.05
15	A"	3398	2986	9.44
16	A"	1383	1215	0.03
17	A"	1249	1097	4.17
18	A"	1113	978	0.12
19	A"	836	735	0.34
20	A"	299	263	79.00
21	A"	96	84	8.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.993	-0.571	0.000
C2	0.000	0.624	0.000
Cl3	-1.727	0.018	0.000
O4	2.330	0.013	0.000
H5	0.799	-1.199	0.897
H6	0.799	-1.199	-0.897
H7	0.131	1.247	0.900
H8	0.131	1.247	-0.900
H9	2.912	-0.825	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5529	2.7830	1.4590	1.1118	1.1118	2.2037	2.2037	1.9357
C2	1.5529		1.8306	2.4085	2.1828	2.1828	1.1026	1.1026	3.2519
Cl3	2.7830	1.8306		4.0572	2.9443	2.9443	2.4031	2.4031	4.7149
O4	1.4590	2.4085	4.0572		2.1483	2.1483	2.6773	2.6773	1.0200
H5	1.1118	2.1828	2.9443	2.1483		1.7935	2.5355	3.1076	2.3250
H6	1.1118	2.1828	2.9443	2.1483	1.7935		3.1076	2.5355	2.3250
H7	2.2037	1.1026	2.4031	2.6773	2.5355	3.1076		1.8001	3.5825
H8	2.2037	1.1026	2.4031	2.6773	3.1076	2.5355	1.8001		3.5825
H9	1.9357	3.2519	4.7149	1.0200	2.3250	2.3250	3.5825	3.5825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.402	C1	C2	H7	111.033
C1	C2	H8	111.033	C1	O4	H9	101.191
C2	C1	O4	106.147	C2	C1	H5	108.868
C2	C1	H6	108.868	Cl3	C2	H7	107.406
Cl3	C2	H8	107.406	O4	C1	H5	112.667
O4	C1	H6	112.667	H5	C1	H6	107.525
H7	C2	H8	109.425

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

using model chemistry: mPW1PW91/STO-3G

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	-0.054
2	C	-0.107
3	Cl	-0.166
4	O	-0.248
5	H	0.081
6	H	0.081
7	H	0.116
8	H	0.116
9	H	0.181

	x	y	z	Total
	2.051	-0.739	0.000	2.180
CHELPG
AIM
ESP

	x	y	z
x	4.158	0.150	0.000
y	0.150	2.122	0.000
z	0.000	0.000	1.657

<r²>	142.347
(<r²>)^1/2	11.931

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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