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	hartrees
Energy at 0K	-614.617668
Energy at 298.15K	-614.623405
HF Energy	-614.617668
Nuclear repulsion energy	156.765315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3637	3628	7.63
2	A'	3025	3018	20.90
3	A'	2916	2908	48.14
4	A'	1501	1497	1.38
5	A'	1466	1462	2.76
6	A'	1423	1419	1.75
7	A'	1280	1277	0.09
8	A'	1212	1209	61.83
9	A'	995	993	30.65
10	A'	980	977	64.95
11	A'	709	707	76.91
12	A'	367	366	1.61
13	A'	239	239	10.06
14	A"	3086	3078	13.90
15	A"	2948	2940	51.45
16	A"	1276	1273	0.01
17	A"	1174	1171	0.08
18	A"	1037	1035	5.53
19	A"	792	790	0.26
20	A"	206	205	128.71
21	A"	117	117	20.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.000	-0.545	0.000
C2	0.000	0.610	0.000
Cl3	-1.722	-0.030	0.000
O4	2.300	0.078	0.000
H5	0.846	-1.172	0.896
H6	0.846	-1.172	-0.896
H7	0.111	1.230	0.895
H8	0.111	1.230	-0.895
H9	2.970	-0.629	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5276	2.7706	1.4413	1.1047	1.1047	2.1771	2.1771	1.9716
C2	1.5276		1.8374	2.3606	2.1670	2.1670	1.0944	1.0944	3.2180
Cl3	2.7706	1.8374		4.0236	2.9504	2.9504	2.3976	2.3976	4.7303
O4	1.4413	2.3606	4.0236		2.1165	2.1165	2.6304	2.6304	0.9742
H5	1.1047	2.1670	2.9504	2.1165		1.7919	2.5118	3.0852	2.3681
H6	1.1047	2.1670	2.9504	2.1165	1.7919		3.0852	2.5118	2.3681
H7	2.1771	1.0944	2.3976	2.6304	2.5118	3.0852		1.7910	3.5256
H8	2.1771	1.0944	2.3976	2.6304	3.0852	2.5118	1.7910		3.5256
H9	1.9716	3.2180	4.7303	0.9742	2.3681	2.3681	3.5256	3.5256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.507	C1	C2	H7	111.189
C1	C2	H8	111.189	C1	O4	H9	107.852
C2	C1	O4	105.292	C2	C1	H5	109.775
C2	C1	H6	109.775	Cl3	C2	H7	106.983
Cl3	C2	H8	106.983	O4	C1	H5	111.787
O4	C1	H6	111.787	H5	C1	H6	108.388
H7	C2	H8	109.817

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

using model chemistry: BLYP/6-311G*

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	-0.163
2	C	-0.464
3	Cl	-0.107
4	O	-0.537
5	H	0.193
6	H	0.193
7	H	0.253
8	H	0.253
9	H	0.378

	x	y	z	Total
	2.066	-1.059	0.000	2.322
CHELPG
AIM
ESP

	x	y	z
x	7.762	0.226	0.000
y	0.226	4.998	0.000
z	0.000	0.000	4.245

<r²>	142.388
(<r²>)^1/2	11.933

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

using model chemistry: BLYP/6-311G*

States and conformations

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