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	hartrees
Energy at 0K	-614.671430
Energy at 298.15K	-614.677330
HF Energy	-614.671430
Nuclear repulsion energy	159.796974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3910	3754	45.58
2	A'	3124	3000	17.07
3	A'	3022	2902	39.04
4	A'	1529	1468	1.75
5	A'	1495	1436	4.35
6	A'	1462	1404	0.94
7	A'	1312	1259	0.00
8	A'	1242	1192	56.62
9	A'	1103	1059	91.84
10	A'	1042	1001	17.07
11	A'	784	753	73.48
12	A'	391	376	2.11
13	A'	242	233	9.94
14	A"	3190	3063	8.59
15	A"	3065	2942	39.92
16	A"	1311	1258	0.03
17	A"	1214	1166	0.39
18	A"	1069	1026	5.18
19	A"	808	776	0.18
20	A"	223	214	126.97
21	A"	126	121	14.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.970	-0.553	0.000
C2	0.000	0.604	0.000
Cl3	-1.684	0.004	0.000
O4	2.256	0.026	0.000
H5	0.797	-1.171	0.887
H6	0.797	-1.171	-0.887
H7	0.131	1.216	0.887
H8	0.131	1.216	-0.887
H9	2.903	-0.679	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5096	2.7120	1.4104	1.0952	1.0952	2.1495	2.1495	1.9374
C2	1.5096		1.7875	2.3289	2.1385	2.1385	1.0860	1.0860	3.1739
Cl3	2.7120	1.7875		3.9403	2.8853	2.8853	2.3560	2.3560	4.6380
O4	1.4104	2.3289	3.9403		2.0857	2.0857	2.5921	2.5921	0.9568
H5	1.0952	2.1385	2.8853	2.0857		1.7745	2.4785	3.0482	2.3381
H6	1.0952	2.1385	2.8853	2.0857	1.7745		3.0482	2.4785	2.3381
H7	2.1495	1.0860	2.3560	2.5921	2.4785	3.0482		1.7746	3.4731
H8	2.1495	1.0860	2.3560	2.5921	3.0482	2.4785	1.7746		3.4731
H9	1.9374	3.1739	4.6380	0.9568	2.3381	2.3381	3.4731	3.4731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.396	C1	C2	H7	110.757
C1	C2	H8	110.757	C1	O4	H9	108.326
C2	C1	O4	105.746	C2	C1	H5	109.332
C2	C1	H6	109.332	Cl3	C2	H7	107.628
Cl3	C2	H8	107.628	O4	C1	H5	112.080
O4	C1	H6	112.080	H5	C1	H6	108.210
H7	C2	H8	109.571

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

using model chemistry: B1B95/6-311G**

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	-0.035
2	C	-0.344
3	Cl	-0.109
4	O	-0.404
5	H	0.128
6	H	0.128
7	H	0.191
8	H	0.191
9	H	0.254

	x	y	z	Total
	1.948	-1.046	0.000	2.211
CHELPG
AIM
ESP

	x	y	z
x	7.254	0.187	0.000
y	0.187	4.836	0.000
z	0.000	0.000	4.158

<r²>	137.209
(<r²>)^1/2	11.714

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

using model chemistry: B1B95/6-311G**

States and conformations

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