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	hartrees
Energy at 0K	-614.311175
Energy at 298.15K	-614.316938
HF Energy	-614.311175
Nuclear repulsion energy	158.122235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3739	3705	28.71
2	A'	3027	3000	17.48
3	A'	2917	2890	42.48
4	A'	1475	1461	1.52
5	A'	1442	1429	3.05
6	A'	1408	1395	0.91
7	A'	1266	1254	0.16
8	A'	1205	1194	48.47
9	A'	1034	1025	71.25
10	A'	1001	992	30.31
11	A'	747	740	68.50
12	A'	377	374	1.98
13	A'	239	237	9.49
14	A"	3090	3062	9.03
15	A"	2954	2927	41.99
16	A"	1262	1250	0.00
17	A"	1166	1155	0.08
18	A"	1029	1019	5.14
19	A"	786	779	0.39
20	A"	194	192	110.61
21	A"	119	118	20.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.983	-0.555	0.000
C2	0.000	0.606	0.000
Cl3	-1.702	-0.003	0.000
O4	2.280	0.042	0.000
H5	0.810	-1.181	0.897
H6	0.810	-1.181	-0.897
H7	0.128	1.225	0.896
H8	0.128	1.225	-0.896
H9	2.929	-0.679	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5214	2.7414	1.4285	1.1070	1.1070	2.1690	2.1690	1.9503
C2	1.5214		1.8080	2.3489	2.1573	2.1573	1.0968	1.0968	3.1985
Cl3	2.7414	1.8080		3.9829	2.9162	2.9162	2.3791	2.3791	4.6806
O4	1.4285	2.3489	3.9829		2.1124	2.1124	2.6146	2.6146	0.9699
H5	1.1070	2.1573	2.9162	2.1124		1.7933	2.5012	3.0774	2.3554
H6	1.1070	2.1573	2.9162	2.1124	1.7933		3.0774	2.5012	2.3554
H7	2.1690	1.0968	2.3791	2.6146	2.5012	3.0774		1.7926	3.5037
H8	2.1690	1.0968	2.3791	2.6146	3.0774	2.5012	1.7926		3.5037
H9	1.9503	3.1985	4.6806	0.9699	2.3554	2.3554	3.5037	3.5037

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.559	C1	C2	H7	110.837
C1	C2	H8	110.837	C1	O4	H9	107.271
C2	C1	O4	105.510	C2	C1	H5	109.312
C2	C1	H6	109.312	Cl3	C2	H7	107.438
Cl3	C2	H8	107.438	O4	C1	H5	112.227
O4	C1	H6	112.227	H5	C1	H6	108.182
H7	C2	H8	109.613

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

using model chemistry: PBEPBE/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	-0.050
2	C	-0.348
3	Cl	-0.103
4	O	-0.372
5	H	0.126
6	H	0.126
7	H	0.188
8	H	0.188
9	H	0.243

	x	y	z	Total
	1.967	-1.003	0.000	2.208
CHELPG
AIM
ESP

	x	y	z
x	7.648	0.162	0.000
y	0.162	5.067	0.000
z	0.000	0.000	4.327

<r²>	139.836
(<r²>)^1/2	11.825

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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