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	hartrees
Energy at 0K	-45.160717
Energy at 298.15K	-45.166533
HF Energy	-45.160717
Nuclear repulsion energy	68.752338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3757	3757	10.48
2	A'	3119	3119	20.94
3	A'	3017	3017	47.24
4	A'	1544	1544	2.88
5	A'	1507	1507	6.59
6	A'	1455	1455	0.48
7	A'	1317	1317	9.19
8	A'	1228	1228	38.22
9	A'	1045	1045	118.74
10	A'	1037	1037	1.22
11	A'	741	741	98.45
12	A'	375	375	2.57
13	A'	238	238	15.50
14	A"	3213	3213	13.66
15	A"	3084	3084	46.59
16	A"	1311	1311	0.01
17	A"	1203	1203	0.74
18	A"	1064	1064	2.84
19	A"	817	817	0.19
20	A"	202	202	191.25
21	A"	115	115	23.47

Atom	x (Å)	y (Å)	z (Å)
C1	1.009	-0.521	0.000
C2	0.000	0.627	0.000
Cl3	-1.737	-0.079	0.000
O4	2.314	0.131	0.000
H5	0.874	-1.143	0.895
H6	0.874	-1.143	-0.895
H7	0.087	1.237	0.897
H8	0.087	1.237	-0.897
H9	3.035	-0.523	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5283	2.7810	1.4583	1.0982	1.0982	2.1787	2.1787	2.0255
C2	1.5283		1.8746	2.3662	2.1669	2.1669	1.0886	1.0886	3.2452
Cl3	2.7810	1.8746		4.0557	2.9572	2.9572	2.4213	2.4213	4.7918
O4	1.4583	2.3662	4.0557		2.1205	2.1205	2.6434	2.6434	0.9733
H5	1.0982	2.1669	2.9572	2.1205		1.7900	2.5066	3.0814	2.4197
H6	1.0982	2.1669	2.9572	2.1205	1.7900		3.0814	2.5066	2.4197
H7	2.1787	1.0886	2.4213	2.6434	2.5066	3.0814		1.7943	3.5486
H8	2.1787	1.0886	2.4213	2.6434	3.0814	2.5066	1.7943		3.5486
H9	2.0255	3.2452	4.7918	0.9733	2.4197	2.4197	3.5486	3.5486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.198	C1	C2	H7	111.618
C1	C2	H8	111.618	C1	O4	H9	111.248
C2	C1	O4	104.777	C2	C1	H5	110.101
C2	C1	H6	110.101	Cl3	C2	H7	106.566
Cl3	C2	H8	106.566	O4	C1	H5	111.312
O4	C1	H6	111.312	H5	C1	H6	109.175
H7	C2	H8	111.002

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

using model chemistry: wB97X-D/CEP-121G

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	-0.121
2	C	-0.474
3	Cl	-0.046
4	O	-0.497
5	H	0.163
6	H	0.163
7	H	0.228
8	H	0.228
9	H	0.358

	x	y	z	Total
	2.247	-1.200	0.000	2.547
CHELPG
AIM
ESP

	x	y	z
x	7.578	0.550	0.000
y	0.550	4.696	0.000
z	0.000	0.000	3.978

<r²>	99.357
(<r²>)^1/2	9.968

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

using model chemistry: wB97X-D/CEP-121G

States and conformations

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