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	hartrees
Energy at 0K	-614.697384
Energy at 298.15K	-614.703280
HF Energy	-614.697384
Nuclear repulsion energy	158.393592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3797	3669	17.33
2	A'	3105	3000	20.22
3	A'	3002	2901	45.00
4	A'	1543	1491	1.82
5	A'	1506	1455	4.03
6	A'	1470	1421	1.78
7	A'	1321	1277	0.05
8	A'	1247	1205	69.46
9	A'	1063	1027	82.34
10	A'	1024	989	19.90
11	A'	753	727	80.14
12	A'	385	372	1.95
13	A'	248	240	10.29
14	A"	3167	3060	12.20
15	A"	3038	2935	48.49
16	A"	1317	1273	0.04
17	A"	1217	1176	0.32
18	A"	1073	1037	5.70
19	A"	811	784	0.15
20	A"	240	232	146.19
21	A"	126	121	14.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.986	-0.547	0.000
C2	0.000	0.606	0.000
Cl3	-1.703	-0.014	0.000
O4	2.275	0.054	0.000
H5	0.827	-1.170	0.889
H6	0.827	-1.170	-0.889
H7	0.120	1.222	0.889
H8	0.120	1.222	-0.889
H9	2.941	-0.643	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5174	2.7420	1.4222	1.0975	1.0975	2.1606	2.1606	1.9570
C2	1.5174		1.8128	2.3415	2.1519	2.1519	1.0878	1.0878	3.1950
Cl3	2.7420	1.8128		3.9794	2.9211	2.9211	2.3755	2.3755	4.6866
O4	1.4222	2.3415	3.9794		2.0941	2.0941	2.6074	2.6074	0.9631
H5	1.0975	2.1519	2.9211	2.0941		1.7788	2.4941	3.0631	2.3529
H6	1.0975	2.1519	2.9211	2.0941	1.7788		3.0631	2.4941	2.3529
H7	2.1606	1.0878	2.3755	2.6074	2.4941	3.0631		1.7776	3.4959
H8	2.1606	1.0878	2.3755	2.6074	3.0631	2.4941	1.7776		3.4959
H9	1.9570	3.1950	4.6866	0.9631	2.3529	2.3529	3.4959	3.4959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.535	C1	C2	H7	110.988
C1	C2	H8	110.988	C1	O4	H9	108.723
C2	C1	O4	105.555	C2	C1	H5	109.716
C2	C1	H6	109.716	Cl3	C2	H7	107.307
Cl3	C2	H8	107.307	O4	C1	H5	111.777
O4	C1	H6	111.777	H5	C1	H6	108.269
H7	C2	H8	109.579

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

using model chemistry: B3LYP/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	-0.165
2	C	-0.484
3	Cl	-0.108
4	O	-0.569
5	H	0.202
6	H	0.202
7	H	0.263
8	H	0.263
9	H	0.394

	x	y	z	Total
	2.059	-1.110	0.000	2.339
CHELPG
AIM
ESP

	x	y	z
x	7.366	0.231	0.000
y	0.231	4.805	0.000
z	0.000	0.000	4.113

<r²>	139.741
(<r²>)^1/2	11.821

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

using model chemistry: B3LYP/6-311G*

States and conformations

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