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	hartrees
Energy at 0K	-607.333697
Energy at 298.15K	-607.339449
HF Energy	-607.333697
Nuclear repulsion energy	155.767063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3808	3359	24.40
2	A'	3399	2999	0.16
3	A'	3299	2910	7.00
4	A'	1691	1491	1.28
5	A'	1644	1450	4.60
6	A'	1618	1427	1.51
7	A'	1437	1267	0.17
8	A'	1338	1180	28.86
9	A'	1181	1042	6.97
10	A'	1098	969	2.91
11	A'	888	783	38.80
12	A'	386	341	0.69
13	A'	241	213	9.12
14	A"	3523	3108	0.08
15	A"	3401	3000	9.34
16	A"	1383	1220	0.04
17	A"	1249	1102	4.18
18	A"	1115	983	0.11
19	A"	838	739	0.36
20	A"	300	265	79.31
21	A"	96	85	8.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.991	-0.570	0.000
C2	0.000	0.624	0.000
Cl3	-1.725	0.018	0.000
O4	2.326	0.012	0.000
H5	0.796	-1.198	0.897
H6	0.796	-1.198	-0.897
H7	0.132	1.247	0.900
H8	0.132	1.247	-0.900
H9	2.907	-0.826	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5513	2.7783	1.4571	1.1119	1.1119	2.2021	2.2021	1.9337
C2	1.5513		1.8278	2.4054	2.1809	2.1809	1.1026	1.1026	3.2487
Cl3	2.7783	1.8278		4.0510	2.9389	2.9389	2.4013	2.4013	4.7083
O4	1.4571	2.4054	4.0510		2.1473	2.1473	2.6740	2.6740	1.0197
H5	1.1119	2.1809	2.9389	2.1473		1.7932	2.5337	3.1060	2.3240
H6	1.1119	2.1809	2.9389	2.1473	1.7932		3.1060	2.5337	2.3240
H7	2.2021	1.1026	2.4013	2.6740	2.5337	3.1060		1.7999	3.5790
H8	2.2021	1.1026	2.4013	2.6740	3.1060	2.5337	1.7999		3.5790
H9	1.9337	3.2487	4.7083	1.0197	2.3240	2.3240	3.5790	3.5790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.347	C1	C2	H7	111.015
C1	C2	H8	111.015	C1	O4	H9	101.185
C2	C1	O4	106.134	C2	C1	H5	108.834
C2	C1	H6	108.834	Cl3	C2	H7	107.463
Cl3	C2	H8	107.463	O4	C1	H5	112.723
O4	C1	H6	112.723	H5	C1	H6	107.489
H7	C2	H8	109.408

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

using model chemistry: PBE1PBE/STO-3G

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	-0.057
2	C	-0.109
3	Cl	-0.165
4	O	-0.247
5	H	0.081
6	H	0.081
7	H	0.116
8	H	0.116
9	H	0.181

	x	y	z	Total
	2.051	-0.737	0.000	2.179
CHELPG
AIM
ESP

	x	y	z
x	4.117	0.151	0.000
y	0.151	2.111	0.000
z	0.000	0.000	1.650

<r²>	141.983
(<r²>)^1/2	11.916

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

using model chemistry: PBE1PBE/STO-3G

States and conformations

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