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	hartrees
Energy at 0K	-614.518519
Energy at 298.15K	-614.524400
HF Energy	-614.518519
Nuclear repulsion energy	159.016025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3802	3637	28.01
2	A'	3123	2988	16.36
3	A'	3019	2888	41.72
4	A'	1553	1486	2.49
5	A'	1517	1451	4.86
6	A'	1475	1411	3.09
7	A'	1324	1267	0.61
8	A'	1249	1195	59.41
9	A'	1103	1055	82.44
10	A'	1035	990	18.97
11	A'	784	750	71.13
12	A'	391	374	2.05
13	A'	248	237	10.21
14	A"	3189	3051	8.55
15	A"	3058	2926	48.97
16	A"	1315	1259	0.09
17	A"	1221	1168	0.67
18	A"	1080	1033	3.60
19	A"	809	774	0.13
20	A"	221	211	131.90
21	A"	127	121	18.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.975	-0.557	0.000
C2	0.000	0.607	0.000
Cl3	-1.692	0.009	0.000
O4	2.267	0.020	0.000
H5	0.800	-1.181	0.890
H6	0.800	-1.181	-0.890
H7	0.136	1.224	0.890
H8	0.136	1.224	-0.890
H9	2.914	-0.698	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5182	2.7268	1.4149	1.1006	1.1006	2.1609	2.1609	1.9444
C2	1.5182		1.7948	2.3416	2.1508	2.1508	1.0916	1.0916	3.1930
Cl3	2.7268	1.7948		3.9592	2.9012	2.9012	2.3688	2.3688	4.6605
O4	1.4149	2.3416	3.9592		2.0944	2.0944	2.6044	2.6044	0.9667
H5	1.1006	2.1508	2.9012	2.0944		1.7796	2.4949	3.0646	2.3445
H6	1.1006	2.1508	2.9012	2.0944	1.7796		3.0646	2.4949	2.3445
H7	2.1609	1.0916	2.3688	2.6044	2.4949	3.0646		1.7796	3.4937
H8	2.1609	1.0916	2.3688	2.6044	3.0646	2.4949	1.7796		3.4937
H9	1.9444	3.1930	4.6605	0.9667	2.3445	2.3445	3.4937	3.4937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.502	C1	C2	H7	110.718
C1	C2	H8	110.718	C1	O4	H9	107.968
C2	C1	O4	105.882	C2	C1	H5	109.387
C2	C1	H6	109.387	Cl3	C2	H7	107.807
Cl3	C2	H8	107.807	O4	C1	H5	112.123
O4	C1	H6	112.123	H5	C1	H6	107.892
H7	C2	H8	109.192

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

using model chemistry: B3PW91/6-31G*

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	-0.072
2	C	-0.430
3	Cl	-0.075
4	O	-0.626
5	H	0.166
6	H	0.166
7	H	0.229
8	H	0.229
9	H	0.415

	x	y	z	Total
	1.916	-1.034	0.000	2.177
CHELPG
AIM
ESP

	x	y	z
x	6.792	0.161	0.000
y	0.161	4.536	0.000
z	0.000	0.000	4.033

<r²>	138.073
(<r²>)^1/2	11.750

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

using model chemistry: B3PW91/6-31G*

States and conformations

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