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	hartrees
Energy at 0K	-614.607076
Energy at 298.15K	-614.612973
HF Energy	-614.607076
Nuclear repulsion energy	159.438981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3907	3718	34.78
2	A'	3134	2982	15.15
3	A'	3030	2883	39.96
4	A'	1546	1471	2.59
5	A'	1509	1436	5.42
6	A'	1473	1401	2.40
7	A'	1318	1254	0.81
8	A'	1245	1185	56.96
9	A'	1118	1063	85.43
10	A'	1041	990	20.06
11	A'	793	754	71.20
12	A'	395	376	2.05
13	A'	249	237	10.09
14	A"	3204	3049	7.09
15	A"	3074	2925	45.26
16	A"	1315	1252	0.08
17	A"	1222	1163	0.77
18	A"	1078	1025	3.38
19	A"	808	769	0.14
20	A"	218	207	129.73
21	A"	127	121	17.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.973	-0.557	0.000
C2	0.000	0.605	0.000
Cl3	-1.688	0.010	0.000
O4	2.261	0.017	0.000
H5	0.794	-1.179	0.888
H6	0.794	-1.179	-0.888
H7	0.137	1.222	0.888
H8	0.137	1.222	-0.888
H9	2.907	-0.694	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5155	2.7200	1.4106	1.0985	1.0985	2.1564	2.1564	1.9392
C2	1.5155		1.7896	2.3362	2.1455	2.1455	1.0895	1.0895	3.1840
Cl3	2.7200	1.7896		3.9487	2.8919	2.8919	2.3630	2.3630	4.6483
O4	1.4106	2.3362	3.9487		2.0905	2.0905	2.5984	2.5984	0.9607
H5	1.0985	2.1455	2.8919	2.0905		1.7752	2.4891	3.0575	2.3423
H6	1.0985	2.1455	2.8919	2.0905	1.7752		3.0575	2.4891	2.3423
H7	2.1564	1.0895	2.3630	2.5984	2.4891	3.0575		1.7763	3.4831
H8	2.1564	1.0895	2.3630	2.5984	3.0575	2.4891	1.7763		3.4831
H9	1.9392	3.1840	4.6483	0.9607	2.3423	2.3423	3.4831	3.4831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.499	C1	C2	H7	110.686
C1	C2	H8	110.686	C1	O4	H9	108.232
C2	C1	O4	105.902	C2	C1	H5	109.287
C2	C1	H6	109.287	Cl3	C2	H7	107.834
Cl3	C2	H8	107.834	O4	C1	H5	112.256
O4	C1	H6	112.256	H5	C1	H6	107.800
H7	C2	H8	109.209

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

using model chemistry: mPW1PW91/6-31G**

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	0.011
2	C	-0.365
3	Cl	-0.075
4	O	-0.554
5	H	0.131
6	H	0.131
7	H	0.195
8	H	0.195
9	H	0.330

	x	y	z	Total
	1.917	-1.012	0.000	2.168
CHELPG
AIM
ESP

	x	y	z
x	6.794	0.157	0.000
y	0.157	4.554	0.000
z	0.000	0.000	4.056

<r²>	137.437
(<r²>)^1/2	11.723

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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