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	hartrees
Energy at 0K	-614.568133
Energy at 298.15K	-614.573781
HF Energy	-614.568133
Nuclear repulsion energy	156.454002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3686	3667	26.45
2	A'	3030	3014	15.54
3	A'	2937	2922	41.79
4	A'	1485	1477	1.96
5	A'	1459	1451	3.01
6	A'	1395	1387	2.29
7	A'	1260	1254	3.65
8	A'	1187	1181	46.48
9	A'	983	978	62.35
10	A'	974	969	47.13
11	A'	711	708	73.46
12	A'	367	365	1.67
13	A'	238	237	10.72
14	A"	3095	3078	7.28
15	A"	2978	2962	35.04
16	A"	1262	1255	0.07
17	A"	1164	1158	0.16
18	A"	1027	1022	2.48
19	A"	782	778	0.20
20	A"	170	169	102.22
21	A"	107	107	42.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.992	-0.549	0.000
C2	0.000	0.618	0.000
Cl3	-1.723	-0.019	0.000
O4	2.308	0.055	0.000
H5	0.837	-1.174	0.898
H6	0.837	-1.174	-0.898
H7	0.114	1.238	0.898
H8	0.114	1.238	-0.898
H9	2.976	-0.657	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5321	2.7666	1.4484	1.1053	1.1053	2.1847	2.1847	1.9871
C2	1.5321		1.8373	2.3760	2.1728	2.1728	1.0974	1.0974	3.2379
Cl3	2.7666	1.8373		4.0323	2.9490	2.9490	2.4008	2.4008	4.7426
O4	1.4484	2.3760	4.0323		2.1173	2.1173	2.6497	2.6497	0.9762
H5	1.1053	2.1728	2.9490	2.1173		1.7968	2.5185	3.0937	2.3772
H6	1.1053	2.1728	2.9490	2.1173	1.7968		3.0937	2.5185	2.3772
H7	2.1847	1.0974	2.4008	2.6497	2.5185	3.0937		1.7965	3.5482
H8	2.1847	1.0974	2.4008	2.6497	3.0937	2.5185	1.7965		3.5482
H9	1.9871	3.2379	4.7426	0.9762	2.3772	2.3772	3.5482	3.5482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.059	C1	C2	H7	111.294
C1	C2	H8	111.294	C1	O4	H9	108.510
C2	C1	O4	105.692	C2	C1	H5	109.882
C2	C1	H6	109.882	Cl3	C2	H7	107.069
Cl3	C2	H8	107.069	O4	C1	H5	111.310
O4	C1	H6	111.310	H5	C1	H6	108.736
H7	C2	H8	109.879

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

using model chemistry: BLYP/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	-0.117
2	C	-0.358
3	Cl	-0.045
4	O	-0.511
5	H	0.143
6	H	0.143
7	H	0.200
8	H	0.200
9	H	0.344

	x	y	z	Total
	1.730	-1.086	0.000	2.042
CHELPG
AIM
ESP

	x	y	z
x	8.208	0.242	0.000
y	0.242	5.751	0.000
z	0.000	0.000	5.200

<r²>	143.069
(<r²>)^1/2	11.961

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

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

States and conformations

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