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	hartrees
Energy at 0K	-614.583273
Energy at 298.15K	-614.589193
HF Energy	-614.583273
Nuclear repulsion energy	159.181656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3831	3688	20.97
2	A'	3108	2992	20.50
3	A'	3006	2894	45.60
4	A'	1538	1481	2.05
5	A'	1501	1445	4.60
6	A'	1471	1416	1.48
7	A'	1322	1273	0.07
8	A'	1248	1202	65.94
9	A'	1088	1047	87.51
10	A'	1036	997	18.03
11	A'	776	747	76.44
12	A'	390	375	2.46
13	A'	247	238	10.39
14	A"	3173	3055	11.46
15	A"	3045	2932	47.02
16	A"	1318	1269	0.04
17	A"	1220	1175	0.30
18	A"	1076	1036	5.82
19	A"	809	778	0.18
20	A"	241	232	149.92
21	A"	128	123	14.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.975	-0.553	0.000
C2	0.000	0.604	0.000
Cl3	-1.692	0.002	0.000
O4	2.264	0.031	0.000
H5	0.808	-1.175	0.889
H6	0.808	-1.175	-0.889
H7	0.130	1.220	0.889
H8	0.130	1.220	-0.889
H9	2.920	-0.672	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5132	2.7243	1.4149	1.0986	1.0986	2.1560	2.1560	1.9480
C2	1.5132		1.7960	2.3360	2.1471	2.1471	1.0890	1.0890	3.1867
Cl3	2.7243	1.7960		3.9565	2.9024	2.9024	2.3650	2.3650	4.6607
O4	1.4149	2.3360	3.9565		2.0899	2.0899	2.6004	2.6004	0.9611
H5	1.0986	2.1471	2.9024	2.0899		1.7790	2.4896	3.0594	2.3463
H6	1.0986	2.1471	2.9024	2.0899	1.7790		3.0594	2.4896	2.3463
H7	2.1560	1.0890	2.3650	2.6004	2.4896	3.0594		1.7773	3.4866
H8	2.1560	1.0890	2.3650	2.6004	3.0594	2.4896	1.7773		3.4866
H9	1.9480	3.1867	4.6607	0.9611	2.3463	2.3463	3.4866	3.4866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.530	C1	C2	H7	110.836
C1	C2	H8	110.836	C1	O4	H9	108.639
C2	C1	O4	105.789	C2	C1	H5	109.562
C2	C1	H6	109.562	Cl3	C2	H7	107.576
Cl3	C2	H8	107.576	O4	C1	H5	111.886
O4	C1	H6	111.886	H5	C1	H6	108.121
H7	C2	H8	109.374

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

using model chemistry: B3PW91/6-311G*

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	-0.191
2	C	-0.524
3	Cl	-0.096
4	O	-0.575
5	H	0.214
6	H	0.214
7	H	0.277
8	H	0.277
9	H	0.402

	x	y	z	Total
	2.012	-1.142	0.000	2.313
CHELPG
AIM
ESP

	x	y	z
x	7.219	0.206	0.000
y	0.206	4.774	0.000
z	0.000	0.000	4.084

<r²>	138.225
(<r²>)^1/2	11.757

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

using model chemistry: B3PW91/6-311G*

States and conformations

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