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	hartrees
Energy at 0K	-612.996391
Energy at 298.15K	-613.002487
HF Energy	-612.996391
Nuclear repulsion energy	159.808132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4194	3792	80.22
2	A'	3277	2963	19.74
3	A'	3191	2885	42.93
4	A'	1661	1502	2.08
5	A'	1624	1469	8.51
6	A'	1584	1432	1.97
7	A'	1426	1289	5.10
8	A'	1321	1194	92.90
9	A'	1185	1071	104.37
10	A'	1092	987	9.13
11	A'	821	742	108.30
12	A'	418	378	1.36
13	A'	272	246	11.97
14	A"	3345	3025	8.42
15	A"	3233	2923	43.54
16	A"	1420	1284	0.03
17	A"	1321	1194	1.89
18	A"	1164	1052	2.69
19	A"	860	778	0.03
20	A"	244	220	157.74
21	A"	140	127	17.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.975	-0.552	0.000
C2	0.000	0.608	0.000
Cl3	-1.688	0.004	0.000
O4	2.256	0.019	0.000
H5	0.817	-1.167	0.881
H6	0.817	-1.167	-0.881
H7	0.125	1.217	0.881
H8	0.125	1.217	-0.881
H9	2.922	-0.649	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5156	2.7206	1.4023	1.0859	1.0859	2.1516	2.1516	1.9492
C2	1.5156		1.7932	2.3314	2.1436	2.1436	1.0785	1.0785	3.1805
Cl3	2.7206	1.7932		3.9439	2.9027	2.9027	2.3530	2.3530	4.6558
O4	1.4023	2.3314	3.9439		2.0616	2.0616	2.5986	2.5986	0.9428
H5	1.0859	2.1436	2.9027	2.0616		1.7629	2.4822	3.0445	2.3394
H6	1.0859	2.1436	2.9027	2.0616	1.7629		3.0445	2.4822	2.3394
H7	2.1516	1.0785	2.3530	2.5986	2.4822	3.0445		1.7629	3.4755
H8	2.1516	1.0785	2.3530	2.5986	3.0445	2.4822	1.7629		3.4755
H9	1.9492	3.1805	4.6558	0.9428	2.3394	2.3394	3.4755	3.4755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.339	C1	C2	H7	110.958
C1	C2	H8	110.958	C1	O4	H9	110.918
C2	C1	O4	106.009	C2	C1	H5	109.875
C2	C1	H6	109.875	Cl3	C2	H7	107.418
Cl3	C2	H8	107.418	O4	C1	H5	111.269
O4	C1	H6	111.269	H5	C1	H6	108.527
H7	C2	H8	109.622

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

using model chemistry: HF/6-31+G**

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	0.012
2	C	-0.307
3	Cl	-0.090
4	O	-0.614
5	H	0.127
6	H	0.127
7	H	0.188
8	H	0.188
9	H	0.369

	x	y	z	Total
	1.952	-1.149	0.000	2.265
CHELPG
AIM
ESP

	x	y	z
x	6.992	0.278	0.000
y	0.278	4.919	0.000
z	0.000	0.000	4.536

<r²>	137.928
(<r²>)^1/2	11.744

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

using model chemistry: HF/6-31+G**

States and conformations

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