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	hartrees
Energy at 0K	-614.462619
Energy at 298.15K	-614.468501
HF Energy	-614.209784
Nuclear repulsion energy	159.187477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3854	3698	42.62
2	A'	3118	2991	14.96
3	A'	3032	2909	34.84
4	A'	1542	1480	2.15
5	A'	1508	1447	3.65
6	A'	1462	1402	2.24
7	A'	1306	1253	0.68
8	A'	1239	1189	48.59
9	A'	1068	1025	91.13
10	A'	1033	991	13.03
11	A'	775	743	64.91
12	A'	390	374	2.04
13	A'	248	238	8.97
14	A"	3181	3052	6.73
15	A"	3074	2949	31.36
16	A"	1314	1261	0.06
17	A"	1215	1166	0.55
18	A"	1068	1025	2.21
19	A"	809	776	0.08
20	A"	213	204	108.48
21	A"	123	118	18.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.969	-0.551	0.000
C2	0.000	0.610	0.000
Cl3	-1.690	0.001	0.000
O4	2.269	0.026	0.000
H5	0.801	-1.168	0.886
H6	0.801	-1.168	-0.886
H7	0.126	1.222	0.887
H8	0.126	1.222	-0.887
H9	2.917	-0.681	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5132	2.7164	1.4218	1.0923	1.0923	2.1546	2.1546	1.9523
C2	1.5132		1.7971	2.3426	2.1422	2.1422	1.0845	1.0845	3.1906
Cl3	2.7164	1.7971		3.9591	2.8907	2.8907	2.3621	2.3621	4.6580
O4	1.4218	2.3426	3.9591		2.0893	2.0893	2.6087	2.6087	0.9600
H5	1.0923	2.1422	2.8907	2.0893		1.7714	2.4837	3.0511	2.3455
H6	1.0923	2.1422	2.8907	2.0893	1.7714		3.0511	2.4837	2.3455
H7	2.1546	1.0845	2.3621	2.6087	2.4837	3.0511		1.7730	3.4927
H8	2.1546	1.0845	2.3621	2.6087	3.0511	2.4837	1.7730		3.4927
H9	1.9523	3.1906	4.6580	0.9600	2.3455	2.3455	3.4927	3.4927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.997	C1	C2	H7	111.007
C1	C2	H8	111.007	C1	O4	H9	108.550
C2	C1	O4	105.868	C2	C1	H5	109.549
C2	C1	H6	109.549	Cl3	C2	H7	107.525
Cl3	C2	H8	107.525	O4	C1	H5	111.740
O4	C1	H6	111.740	H5	C1	H6	108.356
H7	C2	H8	109.657

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

using model chemistry: B2PLYP/cc-pVTZ

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	0.011
2	C	-0.128
3	Cl	-0.178
4	O	-0.345
5	H	0.080
6	H	0.080
7	H	0.137
8	H	0.137
9	H	0.209

	x	y	z	Total
	1.723	-0.977	0.000	1.981
CHELPG
AIM
ESP

	x	y	z
x	7.748	0.132	0.000
y	0.132	5.444	0.000
z	0.000	0.000	4.799

<r²>	138.229
(<r²>)^1/2	11.757

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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