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	hartrees
Energy at 0K	-614.594477
Energy at 298.15K	-614.600376
HF Energy	-614.594477
Nuclear repulsion energy	159.674992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3833	3639	31.32
2	A'	3142	2983	15.60
3	A'	3040	2885	39.95
4	A'	1558	1479	2.56
5	A'	1522	1444	5.00
6	A'	1479	1404	3.18
7	A'	1326	1259	0.80
8	A'	1250	1187	60.78
9	A'	1120	1063	85.42
10	A'	1045	992	18.34
11	A'	793	753	70.99
12	A'	393	373	2.10
13	A'	245	232	10.14
14	A"	3209	3046	7.87
15	A"	3081	2925	46.85
16	A"	1318	1252	0.09
17	A"	1224	1162	0.78
18	A"	1082	1027	3.67
19	A"	810	769	0.06
20	A"	230	218	134.18
21	A"	127	121	16.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.969	-0.557	0.000
C2	0.000	0.605	0.000
Cl3	-1.684	0.011	0.000
O4	2.256	0.017	0.000
H5	0.792	-1.178	0.888
H6	0.792	-1.178	-0.888
H7	0.139	1.221	0.887
H8	0.139	1.221	-0.887
H9	2.904	-0.698	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5130	2.7130	1.4095	1.0976	1.0976	2.1532	2.1532	1.9401
C2	1.5130		1.7860	2.3319	2.1434	2.1434	1.0889	1.0889	3.1828
Cl3	2.7130	1.7860		3.9406	2.8862	2.8862	2.3613	2.3613	4.6423
O4	1.4095	2.3319	3.9406		2.0881	2.0881	2.5924	2.5924	0.9641
H5	1.0976	2.1434	2.8862	2.0881		1.7750	2.4859	3.0545	2.3408
H6	1.0976	2.1434	2.8862	2.0881	1.7750		3.0545	2.4859	2.3408
H7	2.1532	1.0889	2.3613	2.5924	2.4859	3.0545		1.7748	3.4802
H8	2.1532	1.0889	2.3613	2.5924	3.0545	2.4859	1.7748		3.4802
H9	1.9401	3.1828	4.6423	0.9641	2.3408	2.3408	3.4802	3.4802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.371	C1	C2	H7	110.635
C1	C2	H8	110.635	C1	O4	H9	108.175
C2	C1	O4	105.807	C2	C1	H5	109.344
C2	C1	H6	109.344	Cl3	C2	H7	107.975
Cl3	C2	H8	107.975	O4	C1	H5	112.190
O4	C1	H6	112.190	H5	C1	H6	107.913
H7	C2	H8	109.168

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	-0.060
2	C	-0.421
3	Cl	-0.074
4	O	-0.630
5	H	0.161
6	H	0.161
7	H	0.224
8	H	0.224
9	H	0.414

	x	y	z	Total
	1.896	-1.037	0.000	2.161
CHELPG
AIM
ESP

	x	y	z
x	6.722	0.155	0.000
y	0.155	4.510	0.000
z	0.000	0.000	4.014

<r²>	136.975
(<r²>)^1/2	11.704

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)