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	hartrees
Energy at 0K	-614.338967
Energy at 298.15K	-614.344681
HF Energy	-614.338967
Nuclear repulsion energy	158.576875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3733	3688	31.62
2	A'	3018	2982	15.67
3	A'	2926	2891	38.59
4	A'	1470	1452	2.63
5	A'	1438	1421	3.13
6	A'	1395	1378	1.82
7	A'	1249	1234	1.36
8	A'	1193	1178	37.01
9	A'	1025	1013	84.22
10	A'	997	985	23.56
11	A'	754	745	57.54
12	A'	378	373	2.34
13	A'	238	235	8.51
14	A"	3079	3042	7.02
15	A"	2963	2927	32.48
16	A"	1255	1240	0.22
17	A"	1159	1145	0.15
18	A"	1020	1007	2.19
19	A"	774	764	0.28
20	A"	182	180	96.25
21	A"	112	111	23.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.955	-0.563	0.000
C2	0.000	0.606	0.000
Cl3	-1.688	0.036	0.000
O4	2.276	-0.027	0.000
H5	0.780	-1.188	0.893
H6	0.780	-1.188	-0.893
H7	0.143	1.234	0.887
H8	0.143	1.234	-0.887
H9	2.910	-0.748	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5093	2.7100	1.4259	1.1039	1.1039	2.1625	2.1625	1.9642
C2	1.5093		1.7814	2.3626	2.1503	2.1503	1.0969	1.0969	3.2098
Cl3	2.7100	1.7814		3.9647	2.8961	2.8961	2.3613	2.3613	4.6648
O4	1.4259	2.3626	3.9647		2.0939	2.0939	2.6322	2.6322	0.9598
H5	1.1039	2.1503	2.8961	2.0939		1.7856	2.5047	3.0730	2.3517
H6	1.1039	2.1503	2.8961	2.0939	1.7856		3.0730	2.5047	2.3517
H7	2.1625	1.0969	2.3613	2.6322	2.5047	3.0730		1.7749	3.5174
H8	2.1625	1.0969	2.3613	2.6322	3.0730	2.5047	1.7749		3.5174
H9	1.9642	3.2098	4.6648	0.9598	2.3517	2.3517	3.5174	3.5174

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.611	C1	C2	H7	111.163
C1	C2	H8	111.163	C1	O4	H9	109.286
C2	C1	O4	107.175	C2	C1	H5	109.772
C2	C1	H6	109.772	Cl3	C2	H7	107.875
Cl3	C2	H8	107.875	O4	C1	H5	111.086
O4	C1	H6	111.086	H5	C1	H6	107.950
H7	C2	H8	108.015

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.042
2	C	-0.078
3	Cl	-0.159
4	O	-0.314
5	H	0.085
6	H	0.085
7	H	0.115
8	H	0.115
9	H	0.193

	x	y	z	Total
	1.618	-0.974	0.000	1.889
CHELPG
AIM
ESP

	x	y	z
x	8.187	0.059	0.000
y	0.059	5.844	0.000
z	0.000	0.000	5.256

<r²>	138.963
(<r²>)^1/2	11.788

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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