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	hartrees
Energy at 0K	-607.211187
Energy at 298.15K	-607.216933
HF Energy	-607.157872
Nuclear repulsion energy	154.899715

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3798	3798	32.80
2	A'	3391	3391	0.10
3	A'	3302	3302	6.24
4	A'	1701	1701	0.57
5	A'	1655	1655	3.34
6	A'	1623	1623	2.99
7	A'	1446	1446	0.03
8	A'	1345	1345	36.14
9	A'	1172	1172	4.47
10	A'	1089	1089	2.42
11	A'	878	878	36.58
12	A'	383	383	0.57
13	A'	242	242	8.75
14	A"	3514	3514	0.02
15	A"	3407	3407	10.28
16	A"	1391	1391	0.02
17	A"	1255	1255	4.77
18	A"	1118	1118	0.18
19	A"	839	839	0.05
20	A"	301	301	74.75
21	A"	96	96	7.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.998	-0.576	0.000
C2	0.000	0.626	0.000
Cl3	-1.736	0.020	0.000
O4	2.340	0.011	0.000
H5	0.808	-1.205	0.899
H6	0.808	-1.205	-0.899
H7	0.133	1.251	0.902
H8	0.133	1.251	-0.902
H9	2.924	-0.826	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5623	2.7981	1.4652	1.1131	1.1131	2.2130	2.2130	1.9422
C2	1.5623		1.8390	2.4197	2.1942	2.1942	1.1047	1.1047	3.2646
Cl3	2.7981	1.8390		4.0764	2.9635	2.9635	2.4127	2.4127	4.7360
O4	1.4652	2.4197	4.0764		2.1523	2.1523	2.6874	2.6874	1.0204
H5	1.1131	2.1942	2.9635	2.1523		1.7971	2.5468	3.1188	2.3293
H6	1.1131	2.1942	2.9635	2.1523	1.7971		3.1188	2.5468	2.3293
H7	2.2130	1.1047	2.4127	2.6874	2.5468	3.1188		1.8034	3.5937
H8	2.2130	1.1047	2.4127	2.6874	3.1188	2.5468	1.8034		3.5937
H9	1.9422	3.2646	4.7360	1.0204	2.3293	2.3293	3.5937	3.5937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.434	C1	C2	H7	110.981
C1	C2	H8	110.981	C1	O4	H9	101.264
C2	C1	O4	106.075	C2	C1	H5	109.043
C2	C1	H6	109.043	Cl3	C2	H7	107.448
Cl3	C2	H8	107.448	O4	C1	H5	112.472
O4	C1	H6	112.472	H5	C1	H6	107.659
H7	C2	H8	109.418

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

using model chemistry: B2PLYP/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	-0.028
2	C	-0.083
3	Cl	-0.165
4	O	-0.243
5	H	0.070
6	H	0.070
7	H	0.104
8	H	0.104
9	H	0.171

	x	y	z	Total
	1.992	-0.737	0.000	2.124
CHELPG
AIM
ESP

	x	y	z
x	4.238	0.160	0.000
y	0.160	2.135	0.000
z	0.000	0.000	1.666

<r²>	143.637
(<r²>)^1/2	11.985

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

using model chemistry: B2PLYP/STO-3G

States and conformations

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