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	hartrees
Energy at 0K	-611.312711
Energy at 298.15K	-611.318618
HF Energy	-611.168885
Nuclear repulsion energy	157.283992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3516	3516	1.25
2	A'	3159	3159	9.33
3	A'	3054	3054	27.45
4	A'	1614	1614	2.08
5	A'	1567	1567	5.77
6	A'	1487	1487	1.88
7	A'	1340	1340	0.60
8	A'	1261	1261	55.36
9	A'	1026	1026	9.87
10	A'	998	998	53.15
11	A'	739	739	77.81
12	A'	377	377	1.78
13	A'	248	248	12.66
14	A"	3224	3224	5.19
15	A"	3093	3093	44.36
16	A"	1359	1359	0.66
17	A"	1223	1223	0.24
18	A"	1090	1090	2.87
19	A"	849	849	0.28
20	A"	254	254	150.23
21	A"	124	124	15.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.979	-0.568	0.000
C2	0.000	0.604	0.000
Cl3	-1.710	-0.018	0.000
O4	2.288	0.084	0.000
H5	0.811	-1.184	0.890
H6	0.811	-1.184	-0.890
H7	0.137	1.210	0.892
H8	0.137	1.210	-0.892
H9	2.985	-0.622	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5272	2.7445	1.4625	1.0957	1.0957	2.1602	2.1602	2.0061
C2	1.5272		1.8193	2.3466	2.1561	2.1561	1.0869	1.0869	3.2266
Cl3	2.7445	1.8193		3.9992	2.9168	2.9168	2.3905	2.3905	4.7329
O4	1.4625	2.3466	3.9992		2.1407	2.1407	2.5867	2.5867	0.9919
H5	1.0957	2.1561	2.9168	2.1407		1.7806	2.4876	3.0600	2.4147
H6	1.0957	2.1561	2.9168	2.1407	1.7806		3.0600	2.4876	2.4147
H7	2.1602	1.0869	2.3905	2.5867	2.4876	3.0600		1.7832	3.5016
H8	2.1602	1.0869	2.3905	2.5867	3.0600	2.4876	1.7832		3.5016
H9	2.0061	3.2266	4.7329	0.9919	2.4147	2.4147	3.5016	3.5016

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.879	C1	C2	H7	110.317
C1	C2	H8	110.317	C1	O4	H9	108.104
C2	C1	O4	103.397	C2	C1	H5	109.476
C2	C1	H6	109.476	Cl3	C2	H7	108.014
Cl3	C2	H8	108.014	O4	C1	H5	112.821
O4	C1	H6	112.821	H5	C1	H6	108.693
H7	C2	H8	110.239

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

using model chemistry: B2PLYP/3-21G*

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	-0.131
2	C	-0.462
3	Cl	-0.086
4	O	-0.565
5	H	0.194
6	H	0.194
7	H	0.254
8	H	0.254
9	H	0.350

	x	y	z	Total
	2.033	-1.157	0.000	2.339
CHELPG
AIM
ESP

	x	y	z
x	6.691	0.224	0.000
y	0.224	4.147	0.000
z	0.000	0.000	3.603

<r²>	140.614
(<r²>)^1/2	11.858

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

using model chemistry: B2PLYP/3-21G*

States and conformations

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