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	hartrees
Energy at 0K	-607.611686
Energy at 298.15K	-607.617365
HF Energy	-607.611686
Nuclear repulsion energy	154.452778

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3698	3300	32.65
2	A'	3347	2987	0.20
3	A'	3244	2895	7.55
4	A'	1673	1493	0.87
5	A'	1626	1451	3.21
6	A'	1595	1423	2.84
7	A'	1417	1264	0.02
8	A'	1321	1179	31.08
9	A'	1134	1012	5.68
10	A'	1064	950	2.92
11	A'	853	761	37.63
12	A'	375	334	0.56
13	A'	237	211	8.71
14	A"	3470	3097	0.02
15	A"	3344	2985	11.46
16	A"	1365	1218	0.04
17	A"	1228	1096	3.72
18	A"	1096	978	0.13
19	A"	827	738	0.30
20	A"	291	260	73.69
21	A"	93	83	7.94

Atom	x (Å)	y (Å)	z (Å)
C1	1.002	-0.572	0.000
C2	0.000	0.627	0.000
Cl3	-1.742	0.011	0.000
O4	2.347	0.025	0.000
H5	0.812	-1.202	0.900
H6	0.812	-1.202	-0.900
H7	0.128	1.252	0.903
H8	0.128	1.252	-0.903
H9	2.937	-0.817	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5626	2.8047	1.4719	1.1149	1.1149	2.2149	2.2149	1.9505
C2	1.5626		1.8474	2.4236	2.1946	2.1946	1.1054	1.1054	3.2729
Cl3	2.8047	1.8474		4.0891	2.9673	2.9673	2.4185	2.4185	4.7513
O4	1.4719	2.4236	4.0891		2.1613	2.1613	2.6924	2.6924	1.0278
H5	1.1149	2.1946	2.9673	2.1613		1.8004	2.5474	3.1211	2.3391
H6	1.1149	2.1946	2.9673	2.1613	1.8004		3.1211	2.5474	2.3391
H7	2.2149	1.1054	2.4185	2.6924	2.5474	3.1211		1.8064	3.6039
H8	2.2149	1.1054	2.4185	2.6924	3.1211	2.5474	1.8064		3.6039
H9	1.9505	3.2729	4.7513	1.0278	2.3391	2.3391	3.6039	3.6039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.393	C1	C2	H7	111.067
C1	C2	H8	111.067	C1	O4	H9	101.078
C2	C1	O4	105.964	C2	C1	H5	108.949
C2	C1	H6	108.949	Cl3	C2	H7	107.293
Cl3	C2	H8	107.293	O4	C1	H5	112.602
O4	C1	H6	112.602	H5	C1	H6	107.680
H7	C2	H8	109.585

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

using model chemistry: B3LYP/STO-3G

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	-0.047
2	C	-0.099
3	Cl	-0.164
4	O	-0.240
5	H	0.077
6	H	0.077
7	H	0.111
8	H	0.111
9	H	0.173

	x	y	z	Total
	2.025	-0.715	0.000	2.147
CHELPG
AIM
ESP

	x	y	z
x	4.352	0.156	0.000
y	0.156	2.180	0.000
z	0.000	0.000	1.691

<r²>	144.248
(<r²>)^1/2	12.010

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

using model chemistry: B3LYP/STO-3G

States and conformations

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