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	hartrees
Energy at 0K	-614.342950
Energy at 298.15K	-614.348666
HF Energy	-614.342950
Nuclear repulsion energy	158.332717

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3718	3677	34.88
2	A'	3018	2984	13.91
3	A'	2928	2896	36.01
4	A'	1467	1450	3.02
5	A'	1438	1421	3.08
6	A'	1390	1374	2.03
7	A'	1248	1234	1.36
8	A'	1191	1177	32.73
9	A'	1018	1007	86.67
10	A'	995	984	23.07
11	A'	749	740	59.16
12	A'	376	372	2.39
13	A'	236	234	8.72
14	A"	3078	3043	4.85
15	A"	2965	2932	26.04
16	A"	1256	1242	0.16
17	A"	1157	1144	0.13
18	A"	1019	1008	1.51
19	A"	773	764	0.41
20	A"	184	182	89.91
21	A"	109	108	25.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.969	-0.555	0.000
C2	0.000	0.615	0.000
Cl3	-1.697	0.007	0.000
O4	2.282	0.015	0.000
H5	0.796	-1.178	0.895
H6	0.796	-1.178	-0.895
H7	0.127	1.234	0.895
H8	0.127	1.234	-0.895
H9	2.927	-0.710	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5188	2.7241	1.4323	1.1037	1.1037	2.1700	2.1700	1.9648
C2	1.5188		1.8021	2.3599	2.1560	2.1560	1.0954	1.0954	3.2130
Cl3	2.7241	1.8021		3.9792	2.9019	2.9019	2.3728	2.3728	4.6793
O4	1.4323	2.3599	3.9792		2.1055	2.1055	2.6328	2.6328	0.9702
H5	1.1037	2.1560	2.9019	2.1055		1.7893	2.5029	3.0768	2.3582
H6	1.1037	2.1560	2.9019	2.1055	1.7893		3.0768	2.5029	2.3582
H7	2.1700	1.0954	2.3728	2.6328	2.5029	3.0768		1.7895	3.5241
H8	2.1700	1.0954	2.3728	2.6328	3.0768	2.5029	1.7895		3.5241
H9	1.9648	3.2130	4.6793	0.9702	2.3582	2.3582	3.5241	3.5241

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.931	C1	C2	H7	111.183
C1	C2	H8	111.183	C1	O4	H9	108.193
C2	C1	O4	106.157	C2	C1	H5	109.580
C2	C1	H6	109.580	Cl3	C2	H7	107.431
Cl3	C2	H8	107.431	O4	C1	H5	111.591
O4	C1	H6	111.591	H5	C1	H6	108.312
H7	C2	H8	109.541

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-0.096
2	C	-0.176
3	Cl	-0.264
4	O	-0.409
5	H	0.214
6	H	0.214
7	H	0.201
8	H	0.201
9	H	0.114

	x	y	z	Total
	1.618	-0.948	0.000	1.875
CHELPG
AIM
ESP

	x	y	z
x	9.052	0.059	0.000
y	0.059	6.702	0.000
z	0.000	0.000	6.149

<r²>	139.624
(<r²>)^1/2	11.816

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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