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	hartrees
Energy at 0K	-614.263854
Energy at 298.15K	-614.269600
HF Energy	-614.263854
Nuclear repulsion energy	157.977263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3679	3658	25.49
2	A'	3017	3000	16.10
3	A'	2904	2887	45.68
4	A'	1451	1443	1.88
5	A'	1421	1413	3.38
6	A'	1396	1388	1.54
7	A'	1243	1236	5.13
8	A'	1186	1179	39.42
9	A'	1051	1045	78.93
10	A'	1005	999	24.30
11	A'	753	749	61.87
12	A'	377	375	1.72
13	A'	237	236	8.54
14	A"	3085	3067	8.56
15	A"	2942	2925	49.56
16	A"	1243	1236	0.12
17	A"	1148	1141	0.22
18	A"	1007	1001	2.87
19	A"	780	775	0.30
20	A"	195	194	96.06
21	A"	116	115	22.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.984	-0.556	0.000
C2	0.000	0.607	0.000
Cl3	-1.702	0.001	0.000
O4	2.279	0.037	0.000
H5	0.801	-1.191	0.901
H6	0.801	-1.191	-0.901
H7	0.133	1.235	0.901
H8	0.133	1.235	-0.901
H9	2.927	-0.693	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5233	2.7426	1.4246	1.1167	1.1167	2.1784	2.1784	1.9482
C2	1.5233		1.8063	2.3492	2.1641	2.1641	1.1066	1.1066	3.2028
Cl3	2.7426	1.8063		3.9809	2.9143	2.9143	2.3873	2.3873	4.6806
O4	1.4246	2.3492	3.9809		2.1221	2.1221	2.6183	2.6183	0.9761
H5	1.1167	2.1641	2.9143	2.1221		1.8010	2.5162	3.0947	2.3623
H6	1.1167	2.1641	2.9143	2.1221	1.8010		3.0947	2.5162	2.3623
H7	2.1784	1.1066	2.3873	2.6183	2.5162	3.0947		1.8025	3.5128
H8	2.1784	1.1066	2.3873	2.6183	3.0947	2.5162	1.8025		3.5128
H9	1.9482	3.2028	4.6806	0.9761	2.3623	2.3623	3.5128	3.5128

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.631	C1	C2	H7	110.862
C1	C2	H8	110.862	C1	O4	H9	107.004
C2	C1	O4	105.625	C2	C1	H5	109.147
C2	C1	H6	109.147	Cl3	C2	H7	107.652
Cl3	C2	H8	107.652	O4	C1	H5	112.678
O4	C1	H6	112.678	H5	C1	H6	107.490
H7	C2	H8	109.065

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	0.098
2	C	-0.096
3	Cl	-0.131
4	O	-0.242
5	H	0.029
6	H	0.029
7	H	0.083
8	H	0.083
9	H	0.146

	x	y	z	Total
	1.848	-0.910	0.000	2.060
CHELPG
AIM
ESP

	x	y	z
x	7.237	0.114	0.000
y	0.114	4.943	0.000
z	0.000	0.000	4.255

<r²>	139.405
(<r²>)^1/2	11.807

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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