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	hartrees
Energy at 0K	-614.531973
Energy at 298.15K	-614.537823
HF Energy	-614.531973
Nuclear repulsion energy	156.961436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3722	3550	12.39
2	A'	3174	3027	8.89
3	A'	3061	2919	29.81
4	A'	1573	1500	2.44
5	A'	1533	1462	6.52
6	A'	1471	1402	1.10
7	A'	1318	1257	1.47
8	A'	1249	1191	40.15
9	A'	1056	1008	7.23
10	A'	1040	992	96.54
11	A'	735	701	84.00
12	A'	378	360	2.44
13	A'	239	228	14.31
14	A"	3255	3105	5.45
15	A"	3113	2969	41.90
16	A"	1328	1266	0.25
17	A"	1211	1155	0.85
18	A"	1068	1019	2.27
19	A"	829	791	0.59
20	A"	234	223	186.46
21	A"	117	112	20.84

Atom	x (Å)	y (Å)	z (Å)
C1	1.005	-0.509	0.000
C2	0.000	0.617	0.000
Cl3	-1.720	-0.093	0.000
O4	2.286	0.153	0.000
H5	0.869	-1.134	0.889
H6	0.869	-1.134	-0.889
H7	0.085	1.230	0.892
H8	0.085	1.230	-0.892
H9	3.015	-0.491	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5092	2.7564	1.4428	1.0948	1.0948	2.1601	2.1601	2.0100
C2	1.5092		1.8610	2.3331	2.1475	2.1475	1.0859	1.0859	3.2119
Cl3	2.7564	1.8610		4.0142	2.9288	2.9288	2.4098	2.4098	4.7514
O4	1.4428	2.3331	4.0142		2.1108	2.1108	2.6078	2.6078	0.9724
H5	1.0948	2.1475	2.9288	2.1108		1.7774	2.4907	3.0619	2.4094
H6	1.0948	2.1475	2.9288	2.1108	1.7774		3.0619	2.4907	2.4094
H7	2.1601	1.0859	2.4098	2.6078	2.4907	3.0619		1.7845	3.5127
H8	2.1601	1.0859	2.4098	2.6078	3.0619	2.4907	1.7845		3.5127
H9	2.0100	3.2119	4.7514	0.9724	2.4094	2.4094	3.5127	3.5127

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.302	C1	C2	H7	111.647
C1	C2	H8	111.647	C1	O4	H9	111.157
C2	C1	O4	104.412	C2	C1	H5	110.095
C2	C1	H6	110.095	Cl3	C2	H7	106.749
Cl3	C2	H8	106.749	O4	C1	H5	111.836
O4	C1	H6	111.836	H5	C1	H6	108.526
H7	C2	H8	110.499

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

using model chemistry: B1B95/6-31G

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	-0.047
2	C	-0.468
3	Cl	-0.047
4	O	-0.632
5	H	0.173
6	H	0.173
7	H	0.233
8	H	0.233
9	H	0.382

	x	y	z	Total
	2.244	-1.125	0.000	2.510
CHELPG
AIM
ESP

	x	y	z
x	6.925	0.472	0.000
y	0.472	4.199	0.000
z	0.000	0.000	3.562

<r²>	141.515
(<r²>)^1/2	11.896

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

using model chemistry: B1B95/6-31G

States and conformations

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