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	hartrees
Energy at 0K	-614.697393
Energy at 298.15K	-614.703286
HF Energy	-614.697393
Nuclear repulsion energy	158.395151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3796	3668	17.32
2	A'	3104	3000	20.18
3	A'	3001	2900	45.04
4	A'	1543	1491	1.79
5	A'	1507	1456	4.09
6	A'	1472	1422	1.67
7	A'	1323	1278	0.10
8	A'	1248	1206	69.65
9	A'	1063	1027	81.95
10	A'	1024	990	20.10
11	A'	752	727	80.21
12	A'	385	372	1.91
13	A'	248	240	10.30
14	A"	3166	3060	12.18
15	A"	3037	2934	48.54
16	A"	1319	1275	0.04
17	A"	1219	1178	0.31
18	A"	1074	1038	5.70
19	A"	813	786	0.16
20	A"	236	228	145.41
21	A"	127	122	15.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.986	-0.547	0.000
C2	0.000	0.606	0.000
Cl3	-1.703	-0.014	0.000
O4	2.275	0.054	0.000
H5	0.828	-1.170	0.889
H6	0.828	-1.170	-0.889
H7	0.120	1.221	0.889
H8	0.120	1.221	-0.889
H9	2.941	-0.643	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5173	2.7420	1.4223	1.0975	1.0975	2.1606	2.1606	1.9569
C2	1.5173		1.8127	2.3415	2.1520	2.1520	1.0878	1.0878	3.1949
Cl3	2.7420	1.8127		3.9794	2.9214	2.9214	2.3753	2.3753	4.6866
O4	1.4223	2.3415	3.9794		2.0941	2.0941	2.6074	2.6074	0.9631
H5	1.0975	2.1520	2.9214	2.0941		1.7787	2.4943	3.0632	2.3527
H6	1.0975	2.1520	2.9214	2.0941	1.7787		3.0632	2.4943	2.3527
H7	2.1606	1.0878	2.3753	2.6074	2.4943	3.0632		1.7775	3.4958
H8	2.1606	1.0878	2.3753	2.6074	3.0632	2.4943	1.7775		3.4958
H9	1.9569	3.1949	4.6866	0.9631	2.3527	2.3527	3.4958	3.4958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.546	C1	C2	H7	110.989
C1	C2	H8	110.989	C1	O4	H9	108.719
C2	C1	O4	105.555	C2	C1	H5	109.727
C2	C1	H6	109.727	Cl3	C2	H7	107.303
Cl3	C2	H8	107.303	O4	C1	H5	111.771
O4	C1	H6	111.771	H5	C1	H6	108.260
H7	C2	H8	109.572

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

using model chemistry: B3LYPultrafine/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	-0.165
2	C	-0.484
3	Cl	-0.108
4	O	-0.569
5	H	0.202
6	H	0.202
7	H	0.263
8	H	0.263
9	H	0.394

	x	y	z	Total
	2.059	-1.110	0.000	2.339
CHELPG
AIM
ESP

	x	y	z
x	7.366	0.231	0.000
y	0.231	4.805	0.000
z	0.000	0.000	4.113

<r²>	139.741
(<r²>)^1/2	11.821

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

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