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	hartrees
Energy at 0K	-614.500355
Energy at 298.15K	-614.506227
HF Energy	-614.500355
Nuclear repulsion energy	156.619171

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3765	3765	15.25
2	A'	3170	3170	9.25
3	A'	3057	3057	31.09
4	A'	1570	1570	2.41
5	A'	1533	1533	7.57
6	A'	1479	1479	0.99
7	A'	1333	1333	1.46
8	A'	1259	1259	45.43
9	A'	1053	1053	6.51
10	A'	1046	1046	94.55
11	A'	750	750	85.88
12	A'	384	384	2.64
13	A'	249	249	14.38
14	A"	3252	3252	5.56
15	A"	3111	3111	44.08
16	A"	1332	1332	0.19
17	A"	1219	1219	0.94
18	A"	1077	1077	2.29
19	A"	826	826	0.49
20	A"	228	228	191.60
21	A"	116	116	20.42

Atom	x (Å)	y (Å)	z (Å)
C1	1.008	-0.514	0.000
C2	0.000	0.618	0.000
Cl3	-1.725	-0.086	0.000
O4	2.293	0.144	0.000
H5	0.872	-1.139	0.891
H6	0.872	-1.139	-0.891
H7	0.088	1.231	0.894
H8	0.088	1.231	-0.894
H9	3.018	-0.501	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5154	2.7660	1.4440	1.0967	1.0967	2.1656	2.1656	2.0106
C2	1.5154		1.8632	2.3413	2.1544	2.1544	1.0877	1.0877	3.2189
Cl3	2.7660	1.8632		4.0246	2.9412	2.9412	2.4129	2.4129	4.7614
O4	1.4440	2.3413	4.0246		2.1114	2.1114	2.6154	2.6154	0.9710
H5	1.0967	2.1544	2.9412	2.1114		1.7821	2.4963	3.0689	2.4092
H6	1.0967	2.1544	2.9412	2.1114	1.7821		3.0689	2.4963	2.4092
H7	2.1656	1.0877	2.4129	2.6154	2.4963	3.0689		1.7882	3.5191
H8	2.1656	1.0877	2.4129	2.6154	3.0689	2.4963	1.7882		3.5191
H9	2.0106	3.2189	4.7614	0.9710	2.4092	2.4092	3.5191	3.5191

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.480	C1	C2	H7	111.536
C1	C2	H8	111.536	C1	O4	H9	111.209
C2	C1	O4	104.554	C2	C1	H5	110.102
C2	C1	H6	110.102	Cl3	C2	H7	106.743
Cl3	C2	H8	106.743	O4	C1	H5	111.677
O4	C1	H6	111.677	H5	C1	H6	108.683
H7	C2	H8	110.568

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

using model chemistry: wB97X-D/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	-0.044
2	C	-0.463
3	Cl	-0.053
4	O	-0.638
5	H	0.173
6	H	0.173
7	H	0.234
8	H	0.234
9	H	0.384

	x	y	z	Total
	2.277	-1.150	0.000	2.551
CHELPG
AIM
ESP

	x	y	z
x	6.858	0.477	0.000
y	0.477	4.184	0.000
z	0.000	0.000	3.577

<r²>	142.198
(<r²>)^1/2	11.925

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

using model chemistry: wB97X-D/6-31G

States and conformations

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