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	hartrees
Energy at 0K	-614.285034
Energy at 298.15K	-614.290960
HF Energy	-614.285034
Nuclear repulsion energy	159.484056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3832	3652	31.94
2	A'	3136	2989	15.25
3	A'	3033	2891	39.74
4	A'	1556	1483	2.66
5	A'	1519	1448	5.37
6	A'	1482	1412	2.80
7	A'	1329	1267	0.93
8	A'	1254	1195	59.25
9	A'	1122	1070	83.67
10	A'	1047	998	18.20
11	A'	799	762	70.40
12	A'	396	378	2.21
13	A'	250	238	10.14
14	A"	3203	3053	7.26
15	A"	3074	2930	46.26
16	A"	1320	1258	0.09
17	A"	1225	1168	0.69
18	A"	1085	1034	3.70
19	A"	811	773	0.11
20	A"	228	217	133.55
21	A"	129	123	17.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.970	-0.559	0.000
C2	0.000	0.605	0.000
Cl3	-1.686	0.014	0.000
O4	2.259	0.014	0.000
H5	0.792	-1.182	0.889
H6	0.792	-1.182	-0.889
H7	0.140	1.222	0.889
H8	0.140	1.222	-0.889
H9	2.904	-0.704	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5153	2.7172	1.4104	1.1004	1.1004	2.1568	2.1568	1.9398
C2	1.5153		1.7868	2.3353	2.1472	2.1472	1.0915	1.0915	3.1859
Cl3	2.7172	1.7868		3.9452	2.8911	2.8911	2.3639	2.3639	4.6463
O4	1.4104	2.3353	3.9452		2.0913	2.0913	2.5962	2.5962	0.9652
H5	1.1004	2.1472	2.8911	2.0913		1.7789	2.4905	3.0605	2.3417
H6	1.1004	2.1472	2.8911	2.0913	1.7789		3.0605	2.4905	2.3417
H7	2.1568	1.0915	2.3639	2.5962	2.4905	3.0605		1.7786	3.4845
H8	2.1568	1.0915	2.3639	2.5962	3.0605	2.4905	1.7786		3.4845
H9	1.9398	3.1859	4.6463	0.9652	2.3417	2.3417	3.4845	3.4845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.480	C1	C2	H7	110.605
C1	C2	H8	110.605	C1	O4	H9	108.009
C2	C1	O4	105.863	C2	C1	H5	109.321
C2	C1	H6	109.321	Cl3	C2	H7	107.974
Cl3	C2	H8	107.974	O4	C1	H5	112.211
O4	C1	H6	112.211	H5	C1	H6	107.861
H7	C2	H8	109.120

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

using model chemistry: PBE1PBE/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	-0.080
2	C	-0.444
3	Cl	-0.069
4	O	-0.630
5	H	0.170
6	H	0.170
7	H	0.233
8	H	0.233
9	H	0.418

	x	y	z	Total
	1.911	-1.040	0.000	2.175
CHELPG
AIM
ESP

	x	y	z
x	6.725	0.155	0.000
y	0.155	4.517	0.000
z	0.000	0.000	4.022

<r²>	137.329
(<r²>)^1/2	11.719

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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