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	hartrees
Energy at 0K	-612.916927
Energy at 298.15K	-612.922957
HF Energy	-612.916927
Nuclear repulsion energy	156.703802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4071	3665	46.48
2	A'	3342	3009	20.40
3	A'	3248	2925	46.36
4	A'	1680	1512	2.25
5	A'	1643	1479	9.38
6	A'	1580	1422	2.14
7	A'	1419	1278	11.75
8	A'	1315	1184	62.06
9	A'	1136	1023	138.08
10	A'	1096	987	2.86
11	A'	737	664	130.26
12	A'	393	354	1.02
13	A'	262	236	16.18
14	A"	3432	3090	14.87
15	A"	3303	2974	53.01
16	A"	1427	1285	0.02
17	A"	1309	1178	3.30
18	A"	1146	1032	1.52
19	A"	891	802	0.47
20	A"	261	235	239.09
21	A"	133	120	19.60

Atom	x (Å)	y (Å)	z (Å)
C1	1.011	-0.502	0.000
C2	0.000	0.628	0.000
Cl3	-1.728	-0.103	0.000
O4	2.293	0.151	0.000
H5	0.892	-1.119	0.881
H6	0.892	-1.119	-0.881
H7	0.070	1.232	0.885
H8	0.070	1.232	-0.885
H9	3.038	-0.443	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5168	2.7683	1.4390	1.0823	1.0823	2.1624	2.1624	2.0280
C2	1.5168		1.8762	2.3426	2.1507	2.1507	1.0736	1.0736	3.2216
Cl3	2.7683	1.8762		4.0295	2.9452	2.9452	2.4079	2.4079	4.7785
O4	1.4390	2.3426	4.0295		2.0865	2.0865	2.6257	2.6257	0.9526
H5	1.0823	2.1507	2.9452	2.0865		1.7625	2.4904	3.0531	2.4167
H6	1.0823	2.1507	2.9452	2.0865	1.7625		3.0531	2.4904	2.4167
H7	2.1624	1.0736	2.4079	2.6257	2.4904	3.0531		1.7701	3.5210
H8	2.1624	1.0736	2.4079	2.6257	3.0531	2.4904	1.7701		3.5210
H9	2.0280	3.2216	4.7785	0.9526	2.4167	2.4167	3.5210	3.5210

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	108.887	C1	C2	H7	112.049
C1	C2	H8	112.049	C1	O4	H9	114.442
C2	C1	O4	104.816	C2	C1	H5	110.568
C2	C1	H6	110.568	Cl3	C2	H7	106.218
Cl3	C2	H8	106.218	O4	C1	H5	110.909
O4	C1	H6	110.909	H5	C1	H6	109.032
H7	C2	H8	111.054

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

using model chemistry: HF/SDD

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	-0.057
2	C	-0.391
3	Cl	-0.169
4	O	-0.648
5	H	0.183
6	H	0.183
7	H	0.248
8	H	0.248
9	H	0.405

	x	y	z	Total
	2.483	-1.226	0.000	2.770
CHELPG
AIM
ESP

	x	y	z
x	6.608	0.663	0.000
y	0.663	3.847	0.000
z	0.000	0.000	3.195

<r²>	142.901
(<r²>)^1/2	11.954

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

using model chemistry: HF/SDD

States and conformations

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