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	hartrees
Energy at 0K	-614.241563
Energy at 298.15K	-614.247317
HF Energy	-614.241563
Nuclear repulsion energy	158.067738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3724	3673	18.07
2	A'	3037	2996	15.69
3	A'	2924	2884	43.28
4	A'	1492	1472	2.57
5	A'	1457	1437	3.53
6	A'	1416	1397	2.73
7	A'	1269	1251	0.74
8	A'	1203	1187	47.84
9	A'	1054	1040	73.90
10	A'	1000	986	27.61
11	A'	754	744	65.55
12	A'	379	374	1.85
13	A'	240	237	9.54
14	A"	3104	3061	8.37
15	A"	2962	2921	48.01
16	A"	1265	1247	0.15
17	A"	1172	1156	0.35
18	A"	1035	1021	3.29
19	A"	785	774	0.25
20	A"	193	191	108.40
21	A"	119	117	25.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.982	-0.558	0.000
C2	0.000	0.609	0.000
Cl3	-1.702	0.003	0.000
O4	2.280	0.031	0.000
H5	0.801	-1.187	0.895
H6	0.801	-1.187	-0.895
H7	0.134	1.231	0.896
H8	0.134	1.231	-0.896
H9	2.926	-0.698	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5248	2.7416	1.4259	1.1094	1.1094	2.1732	2.1732	1.9490
C2	1.5248		1.8063	2.3525	2.1607	2.1607	1.0993	1.0993	3.2044
Cl3	2.7416	1.8063		3.9823	2.9123	2.9123	2.3835	2.3835	4.6804
O4	1.4259	2.3525	3.9823		2.1155	2.1155	2.6175	2.6175	0.9736
H5	1.1094	2.1607	2.9123	2.1155		1.7910	2.5088	3.0828	2.3574
H6	1.1094	2.1607	2.9123	2.1155	1.7910		3.0828	2.5088	2.3574
H7	2.1732	1.0993	2.3835	2.6175	2.5088	3.0828		1.7922	3.5099
H8	2.1732	1.0993	2.3835	2.6175	3.0828	2.5088	1.7922		3.5099
H9	1.9490	3.2044	4.6804	0.9736	2.3574	2.3574	3.5099	3.5099

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.494	C1	C2	H7	110.780
C1	C2	H8	110.780	C1	O4	H9	107.128
C2	C1	O4	105.692	C2	C1	H5	109.206
C2	C1	H6	109.206	Cl3	C2	H7	107.740
Cl3	C2	H8	107.740	O4	C1	H5	112.515
O4	C1	H6	112.515	H5	C1	H6	107.641
H7	C2	H8	109.206

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

using model chemistry: PBEPBEultrafine/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	0.009
2	C	-0.342
3	Cl	-0.072
4	O	-0.507
5	H	0.118
6	H	0.118
7	H	0.181
8	H	0.181
9	H	0.314

	x	y	z	Total
	1.915	-0.946	0.000	2.136
CHELPG
AIM
ESP

	x	y	z
x	7.132	0.128	0.000
y	0.128	4.733	0.000
z	0.000	0.000	4.173

<r²>	139.432
(<r²>)^1/2	11.808

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

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

States and conformations

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