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	hartrees
Energy at 0K	-614.299379
Energy at 298.15K	-614.305184
HF Energy	-614.299379
Nuclear repulsion energy	158.184232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3682	3644	11.58
2	A'	3029	2998	20.59
3	A'	2919	2889	48.65
4	A'	1490	1475	1.78
5	A'	1455	1440	3.33
6	A'	1423	1408	1.43
7	A'	1279	1266	0.30
8	A'	1213	1201	56.18
9	A'	1037	1026	72.05
10	A'	1006	995	30.24
11	A'	748	740	70.96
12	A'	378	374	2.35
13	A'	240	237	9.94
14	A"	3092	3060	11.99
15	A"	2955	2924	49.05
16	A"	1274	1261	0.00
17	A"	1176	1164	0.05
18	A"	1041	1030	5.93
19	A"	788	780	0.27
20	A"	220	218	135.16
21	A"	122	121	17.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.982	-0.554	0.000
C2	0.000	0.606	0.000
Cl3	-1.702	-0.004	0.000
O4	2.278	0.043	0.000
H5	0.812	-1.182	0.896
H6	0.812	-1.182	-0.896
H7	0.129	1.226	0.895
H8	0.129	1.226	-0.895
H9	2.934	-0.673	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5197	2.7392	1.4271	1.1074	1.1074	2.1677	2.1677	1.9563
C2	1.5197		1.8076	2.3461	2.1583	2.1583	1.0970	1.0970	3.2010
Cl3	2.7392	1.8076		3.9796	2.9169	2.9169	2.3807	2.3807	4.6841
O4	1.4271	2.3461	3.9796		2.1103	2.1103	2.6109	2.6109	0.9720
H5	1.1074	2.1583	2.9169	2.1103		1.7929	2.5030	3.0783	2.3596
H6	1.1074	2.1583	2.9169	2.1103	1.7929		3.0783	2.5030	2.3596
H7	2.1677	1.0970	2.3807	2.6109	2.5030	3.0783		1.7907	3.5041
H8	2.1677	1.0970	2.3807	2.6109	3.0783	2.5030	1.7907		3.5041
H9	1.9563	3.2010	4.6841	0.9720	2.3596	2.3596	3.5041	3.5041

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.523	C1	C2	H7	110.835
C1	C2	H8	110.835	C1	O4	H9	107.747
C2	C1	O4	105.484	C2	C1	H5	109.479
C2	C1	H6	109.479	Cl3	C2	H7	107.563
Cl3	C2	H8	107.563	O4	C1	H5	112.125
O4	C1	H6	112.125	H5	C1	H6	108.100
H7	C2	H8	109.407

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

using model chemistry: PBEPBE/6-311G*

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	-0.206
2	C	-0.522
3	Cl	-0.086
4	O	-0.535
5	H	0.209
6	H	0.209
7	H	0.271
8	H	0.271
9	H	0.389

	x	y	z	Total
	2.021	-1.093	0.000	2.298
CHELPG
AIM
ESP

	x	y	z
x	7.546	0.177	0.000
y	0.177	4.989	0.000
z	0.000	0.000	4.243

<r²>	139.715
(<r²>)^1/2	11.820

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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