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	hartrees
Energy at 0K	-614.638587
Energy at 298.15K	-614.644437
HF Energy	-614.638587
Nuclear repulsion energy	158.319969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3829	3679	24.14
2	A'	3111	2989	16.07
3	A'	3005	2887	40.23
4	A'	1544	1483	2.45
5	A'	1507	1448	4.04
6	A'	1464	1407	3.64
7	A'	1309	1258	0.75
8	A'	1236	1187	60.43
9	A'	1079	1037	80.54
10	A'	1020	980	21.80
11	A'	761	731	73.71
12	A'	386	371	1.52
13	A'	248	238	9.90
14	A"	3177	3052	9.13
15	A"	3043	2924	47.75
16	A"	1307	1256	0.05
17	A"	1212	1165	0.91
18	A"	1067	1025	3.03
19	A"	807	775	0.08
20	A"	212	204	123.19
21	A"	124	120	17.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.985	-0.551	0.000
C2	0.000	0.609	0.000
Cl3	-1.703	-0.006	0.000
O4	2.278	0.040	0.000
H5	0.815	-1.175	0.889
H6	0.815	-1.175	-0.889
H7	0.126	1.226	0.890
H8	0.126	1.226	-0.890
H9	2.932	-0.669	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5218	2.7425	1.4211	1.0996	1.0996	2.1653	2.1653	1.9505
C2	1.5218		1.8106	2.3475	2.1538	2.1538	1.0903	1.0903	3.1987
Cl3	2.7425	1.8106		3.9806	2.9149	2.9149	2.3780	2.3780	4.6820
O4	1.4211	2.3475	3.9806		2.0990	2.0990	2.6133	2.6133	0.9655
H5	1.0996	2.1538	2.9149	2.0990		1.7780	2.4985	3.0672	2.3509
H6	1.0996	2.1538	2.9149	2.0990	1.7780		3.0672	2.4985	2.3509
H7	2.1653	1.0903	2.3780	2.6133	2.4985	3.0672		1.7799	3.5017
H8	2.1653	1.0903	2.3780	2.6133	3.0672	2.4985	1.7799		3.5017
H9	1.9505	3.1987	4.6820	0.9655	2.3509	2.3509	3.5017	3.5017

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.472	C1	C2	H7	110.905
C1	C2	H8	110.905	C1	O4	H9	108.108
C2	C1	O4	105.774	C2	C1	H5	109.439
C2	C1	H6	109.439	Cl3	C2	H7	107.507
Cl3	C2	H8	107.507	O4	C1	H5	112.129
O4	C1	H6	112.129	H5	C1	H6	107.890
H7	C2	H8	109.426

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

using model chemistry: B3LYP/6-31G**

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	0.065
2	C	-0.287
3	Cl	-0.093
4	O	-0.539
5	H	0.104
6	H	0.104
7	H	0.166
8	H	0.166
9	H	0.315

	x	y	z	Total
	1.936	-0.969	0.000	2.165
CHELPG
AIM
ESP

	x	y	z
x	6.961	0.172	0.000
y	0.172	4.583	0.000
z	0.000	0.000	4.070

<r²>	139.357
(<r²>)^1/2	11.805

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

using model chemistry: B3LYP/6-31G**

States and conformations

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