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	hartrees
Energy at 0K	-610.045684
Energy at 298.15K	-610.051763
HF Energy	-610.045684
Nuclear repulsion energy	158.482492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3877	3499	21.59
2	A'	3303	2981	10.82
3	A'	3214	2901	26.57
4	A'	1706	1540	1.79
5	A'	1652	1491	8.92
6	A'	1586	1432	3.48
7	A'	1430	1291	2.79
8	A'	1328	1198	76.76
9	A'	1120	1011	56.47
10	A'	1057	954	21.92
11	A'	773	698	112.84
12	A'	400	361	1.09
13	A'	268	242	14.43
14	A"	3369	3041	4.19
15	A"	3254	2937	43.81
16	A"	1448	1307	0.42
17	A"	1317	1189	1.78
18	A"	1162	1049	3.49
19	A"	891	805	0.15
20	A"	270	243	187.45
21	A"	136	123	14.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.976	-0.565	0.000
C2	0.000	0.603	0.000
Cl3	-1.701	-0.013	0.000
O4	2.271	0.065	0.000
H5	0.822	-1.174	0.881
H6	0.822	-1.174	-0.881
H7	0.132	1.204	0.882
H8	0.132	1.204	-0.882
H9	2.981	-0.590	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5218	2.7335	1.4404	1.0825	1.0825	2.1488	2.1488	2.0045
C2	1.5218		1.8089	2.3340	2.1469	2.1469	1.0753	1.0753	3.2104
Cl3	2.7335	1.8089		3.9731	2.9138	2.9138	2.3703	2.3703	4.7170
O4	1.4404	2.3340	3.9731		2.1011	2.1011	2.5784	2.5784	0.9660
H5	1.0825	2.1469	2.9138	2.1011		1.7624	2.4760	3.0394	2.4036
H6	1.0825	2.1469	2.9138	2.1011	1.7624		3.0394	2.4760	2.4036
H7	2.1488	1.0753	2.3703	2.5784	2.4760	3.0394		1.7633	3.4797
H8	2.1488	1.0753	2.3703	2.5784	3.0394	2.4760	1.7633		3.4797
H9	2.0045	3.2104	4.7170	0.9660	2.4036	2.4036	3.4797	3.4797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.014	C1	C2	H7	110.485
C1	C2	H8	110.485	C1	O4	H9	111.287
C2	C1	O4	103.953	C2	C1	H5	109.903
C2	C1	H6	109.903	Cl3	C2	H7	107.814
Cl3	C2	H8	107.814	O4	C1	H5	112.001
O4	C1	H6	112.001	H5	C1	H6	108.983
H7	C2	H8	110.154

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

using model chemistry: HF/3-21G*

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	-0.084
2	C	-0.490
3	Cl	-0.108
4	O	-0.682
5	H	0.212
6	H	0.212
7	H	0.278
8	H	0.278
9	H	0.386

	x	y	z	Total
	2.089	-1.285	0.000	2.452
CHELPG
AIM
ESP

	x	y	z
x	6.473	0.259	0.000
y	0.259	3.983	0.000
z	0.000	0.000	3.516

<r²>	139.428
(<r²>)^1/2	11.808

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

using model chemistry: HF/3-21G*

States and conformations

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