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	hartrees
Energy at 0K	-45.213023
Energy at 298.15K	-45.218810
HF Energy	-45.213023
Nuclear repulsion energy	69.485716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3892	3892	26.19
2	A'	3146	3146	32.97
3	A'	3055	3055	60.37
4	A'	1527	1527	2.83
5	A'	1501	1501	7.09
6	A'	1461	1461	0.99
7	A'	1312	1312	0.73
8	A'	1244	1244	71.74
9	A'	1095	1095	97.99
10	A'	1034	1034	11.64
11	A'	774	774	86.32
12	A'	385	385	2.03
13	A'	240	240	11.51
14	A"	3218	3218	22.99
15	A"	3100	3100	62.71
16	A"	1300	1300	0.03
17	A"	1207	1207	0.80
18	A"	1059	1059	3.60
19	A"	789	789	0.40
20	A"	198	198	142.48
21	A"	114	114	23.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.979	-0.563	0.000
C2	0.000	0.620	0.000
Cl3	-1.704	0.006	0.000
O4	2.286	0.019	0.000
H5	0.809	-1.183	0.898
H6	0.809	-1.183	-0.898
H7	0.130	1.236	0.897
H8	0.130	1.236	-0.897
H9	2.933	-0.701	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5356	2.7425	1.4303	1.1046	1.1046	2.1821	2.1821	1.9592
C2	1.5356		1.8114	2.3635	2.1711	2.1711	1.0959	1.0959	3.2170
Cl3	2.7425	1.8114		3.9897	2.9216	2.9216	2.3836	2.3836	4.6908
O4	1.4303	2.3635	3.9897		2.1050	2.1050	2.6332	2.6332	0.9681
H5	1.1046	2.1711	2.9216	2.1050		1.7961	2.5126	3.0881	2.3561
H6	1.1046	2.1711	2.9216	2.1050	1.7961		3.0881	2.5126	2.3561
H7	2.1821	1.0959	2.3836	2.6332	2.5126	3.0881		1.7945	3.5234
H8	2.1821	1.0959	2.3836	2.6332	3.0881	2.5126	1.7945		3.5234
H9	1.9592	3.2170	4.6908	0.9681	2.3561	2.3561	3.5234	3.5234

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.773	C1	C2	H7	110.931
C1	C2	H8	110.931	C1	O4	H9	107.994
C2	C1	O4	105.610	C2	C1	H5	109.551
C2	C1	H6	109.551	Cl3	C2	H7	107.581
Cl3	C2	H8	107.581	O4	C1	H5	111.643
O4	C1	H6	111.643	H5	C1	H6	108.786
H7	C2	H8	109.926

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

using model chemistry: wB97X-D/CEP-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	-0.200
2	C	-0.216
3	Cl	-0.172
4	O	-0.477
5	H	0.148
6	H	0.148
7	H	0.190
8	H	0.190
9	H	0.391

	x	y	z	Total
	1.916	-1.170	0.000	2.245
CHELPG
AIM
ESP

	x	y	z
x	7.166	0.264	0.000
y	0.264	4.556	0.000
z	0.000	0.000	3.726

<r²>	96.763
(<r²>)^1/2	9.837

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

using model chemistry: wB97X-D/CEP-31G*

States and conformations

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