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	hartrees
Energy at 0K	-612.894053
Energy at 298.15K	-612.900096
HF Energy	-612.894053
Nuclear repulsion energy	157.108074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4034	3642	45.90
2	A'	3326	3003	10.52
3	A'	3221	2908	27.24
4	A'	1694	1530	1.58
5	A'	1645	1485	9.39
6	A'	1590	1435	2.56
7	A'	1420	1282	11.17
8	A'	1323	1195	66.05
9	A'	1129	1019	119.31
10	A'	1103	996	1.12
11	A'	740	668	139.52
12	A'	397	359	0.63
13	A'	264	238	16.17
14	A"	3410	3079	3.82
15	A"	3271	2954	43.61
16	A"	1439	1299	0.02
17	A"	1315	1188	3.19
18	A"	1151	1039	2.09
19	A"	886	800	0.09
20	A"	261	236	226.97
21	A"	131	118	18.54

Atom	x (Å)	y (Å)	z (Å)
C1	1.017	-0.496	0.000
C2	0.000	0.619	0.000
Cl3	-1.725	-0.114	0.000
O4	2.283	0.174	0.000
H5	0.904	-1.114	0.880
H6	0.904	-1.114	-0.880
H7	0.065	1.223	0.885
H8	0.065	1.223	-0.885
H9	3.032	-0.410	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5086	2.7687	1.4318	1.0818	1.0818	2.1549	2.1549	2.0174
C2	1.5086		1.8746	2.3255	2.1435	2.1435	1.0735	1.0735	3.2023
Cl3	2.7687	1.8746		4.0183	2.9473	2.9473	2.4035	2.4035	4.7671
O4	1.4318	2.3255	4.0183		2.0823	2.0823	2.6079	2.6079	0.9507
H5	1.0818	2.1435	2.9473	2.0823		1.7601	2.4837	3.0467	2.4088
H6	1.0818	2.1435	2.9473	2.0823	1.7601		3.0467	2.4837	2.4088
H7	2.1549	1.0735	2.4035	2.6079	2.4837	3.0467		1.7691	3.5011
H8	2.1549	1.0735	2.4035	2.6079	3.0467	2.4837	1.7691		3.5011
H9	2.0174	3.2023	4.7671	0.9507	2.4088	2.4088	3.5011	3.5011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.371	C1	C2	H7	112.041
C1	C2	H8	112.041	C1	O4	H9	114.200
C2	C1	O4	104.505	C2	C1	H5	110.605
C2	C1	H6	110.605	Cl3	C2	H7	106.019
Cl3	C2	H8	106.019	O4	C1	H5	111.106
O4	C1	H6	111.106	H5	C1	H6	108.879
H7	C2	H8	110.979

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

using model chemistry: HF/6-31G

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	0.039
2	C	-0.422
3	Cl	-0.102
4	O	-0.759
5	H	0.177
6	H	0.177
7	H	0.238
8	H	0.238
9	H	0.415

	x	y	z	Total
	2.554	-1.130	0.000	2.792
CHELPG
AIM
ESP

	x	y	z
x	6.846	0.650	0.000
y	0.650	3.994	0.000
z	0.000	0.000	3.424

<r²>	142.378
(<r²>)^1/2	11.932

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

using model chemistry: HF/6-31G

States and conformations

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