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	hartrees
Energy at 0K	-613.015611
Energy at 298.15K	-613.021728
HF Energy	-613.015611
Nuclear repulsion energy	159.594423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4155	3773	79.04
2	A'	3269	2968	20.06
3	A'	3177	2885	43.80
4	A'	1638	1487	1.66
5	A'	1610	1462	9.39
6	A'	1575	1430	2.05
7	A'	1406	1277	3.86
8	A'	1328	1205	94.50
9	A'	1191	1081	97.81
10	A'	1099	998	6.63
11	A'	811	736	102.35
12	A'	415	377	0.99
13	A'	269	244	10.38
14	A"	3341	3034	11.15
15	A"	3221	2925	54.20
16	A"	1405	1276	0.02
17	A"	1304	1184	2.30
18	A"	1139	1034	3.03
19	A"	859	780	0.01
20	A"	258	235	136.22
21	A"	143	130	13.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.981	-0.544	0.000
C2	0.000	0.609	0.000
Cl3	-1.690	-0.007	0.000
O4	2.257	0.033	0.000
H5	0.818	-1.165	0.885
H6	0.818	-1.165	-0.885
H7	0.120	1.223	0.887
H8	0.120	1.223	-0.887
H9	2.913	-0.648	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5139	2.7248	1.3998	1.0936	1.0936	2.1570	2.1570	1.9342
C2	1.5139		1.7988	2.3293	2.1441	2.1441	1.0857	1.0857	3.1723
Cl3	2.7248	1.7988		3.9471	2.9004	2.9004	2.3614	2.3614	4.6472
O4	1.3998	2.3293	3.9471		2.0709	2.0709	2.6024	2.6024	0.9451
H5	1.0936	2.1441	2.9004	2.0709		1.7708	2.4879	3.0547	2.3325
H6	1.0936	2.1441	2.9004	2.0709	1.7708		3.0547	2.4879	2.3325
H7	2.1570	1.0857	2.3614	2.6024	2.4879	3.0547		1.7738	3.4770
H8	2.1570	1.0857	2.3614	2.6024	3.0547	2.4879	1.7738		3.4770
H9	1.9342	3.1723	4.6472	0.9451	2.3325	2.3325	3.4770	3.4770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.384	C1	C2	H7	111.077
C1	C2	H8	111.077	C1	O4	H9	109.624
C2	C1	O4	106.084	C2	C1	H5	109.577
C2	C1	H6	109.577	Cl3	C2	H7	107.304
Cl3	C2	H8	107.304	O4	C1	H5	111.726
O4	C1	H6	111.726	H5	C1	H6	108.124
H7	C2	H8	109.552

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

using model chemistry: HF/cc-pVDZ

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	0.212
2	C	-0.055
3	Cl	-0.191
4	O	-0.365
5	H	0.030
6	H	0.030
7	H	0.089
8	H	0.089
9	H	0.160

	x	y	z	Total
	2.026	-1.001	0.000	2.260
CHELPG
AIM
ESP

	x	y	z
x	6.610	0.252	0.000
y	0.252	4.458	0.000
z	0.000	0.000	3.911

<r²>	137.762
(<r²>)^1/2	11.737

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

using model chemistry: HF/cc-pVDZ

States and conformations

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