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	hartrees
Energy at 0K	-611.587318
Energy at 298.15K	-611.593205
HF Energy	-611.587318
Nuclear repulsion energy	158.051408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3547	3360	7.08
2	A'	3090	2927	6.17
3	A'	3037	2876	19.75
4	A'	1591	1507	2.21
5	A'	1542	1461	7.13
6	A'	1476	1398	1.52
7	A'	1320	1250	0.11
8	A'	1248	1182	50.70
9	A'	1071	1015	39.15
10	A'	1017	963	33.07
11	A'	782	740	77.36
12	A'	385	365	2.68
13	A'	246	233	13.04
14	A"	3156	2990	2.61
15	A"	3077	2915	32.10
16	A"	1343	1272	0.68
17	A"	1215	1151	0.47
18	A"	1072	1015	3.07
19	A"	832	788	0.30
20	A"	226	214	157.89
21	A"	124	117	21.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.969	-0.576	0.000
C2	0.000	0.603	0.000
Cl3	-1.698	-0.001	0.000
O4	2.275	0.057	0.000
H5	0.792	-1.191	0.892
H6	0.792	-1.191	-0.892
H7	0.150	1.210	0.892
H8	0.150	1.210	-0.892
H9	2.975	-0.643	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5267	2.7289	1.4512	1.0971	1.0971	2.1579	2.1579	2.0070
C2	1.5267		1.8025	2.3393	2.1541	2.1541	1.0889	1.0889	3.2256
Cl3	2.7289	1.8025		3.9734	2.9004	2.9004	2.3825	2.3825	4.7173
O4	1.4512	2.3393	3.9734		2.1331	2.1331	2.5765	2.5765	0.9904
H5	1.0971	2.1541	2.9004	2.1331		1.7832	2.4845	3.0584	2.4207
H6	1.0971	2.1541	2.9004	2.1331	1.7832		3.0584	2.4845	2.4207
H7	2.1579	1.0889	2.3825	2.5765	2.4845	3.0584		1.7839	3.4942
H8	2.1579	1.0889	2.3825	2.5765	3.0584	2.4845	1.7839		3.4942
H9	2.0070	3.2256	4.7173	0.9904	2.4207	2.4207	3.4942	3.4942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.828	C1	C2	H7	110.051
C1	C2	H8	110.051	C1	O4	H9	109.114
C2	C1	O4	103.520	C2	C1	H5	109.275
C2	C1	H6	109.275	Cl3	C2	H7	108.440
Cl3	C2	H8	108.440	O4	C1	H5	112.931
O4	C1	H6	112.931	H5	C1	H6	108.728
H7	C2	H8	109.995

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

using model chemistry: M06-2X/3-21G*

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	-0.142
2	C	-0.496
3	Cl	-0.075
4	O	-0.583
5	H	0.202
6	H	0.202
7	H	0.265
8	H	0.265
9	H	0.361

	x	y	z	Total
	1.998	-1.232	0.000	2.347
CHELPG
AIM
ESP

	x	y	z
x	6.643	0.186	0.000
y	0.186	4.128	0.000
z	0.000	0.000	3.597

<r²>	139.219
(<r²>)^1/2	11.799

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

using model chemistry: M06-2X/3-21G*

States and conformations

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