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	hartrees
Energy at 0K	-614.404880
Energy at 298.15K	-614.410759
HF Energy	-614.404880
Nuclear repulsion energy	159.394953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3883	3728	45.69
2	A'	3118	2994	14.57
3	A'	3021	2901	37.33
4	A'	1525	1464	2.71
5	A'	1493	1434	4.78
6	A'	1457	1399	0.24
7	A'	1308	1256	0.31
8	A'	1238	1189	49.54
9	A'	1087	1044	98.80
10	A'	1037	996	13.95
11	A'	784	753	70.03
12	A'	393	377	2.50
13	A'	248	238	10.68
14	A"	3185	3058	6.11
15	A"	3063	2941	33.69
16	A"	1309	1257	0.13
17	A"	1214	1165	0.49
18	A"	1064	1022	2.45
19	A"	809	777	0.06
20	A"	206	198	126.81
21	A"	125	120	22.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.970	-0.546	0.000
C2	0.000	0.611	0.000
Cl3	-1.688	-0.001	0.000
O4	2.264	0.024	0.000
H5	0.797	-1.166	0.889
H6	0.797	-1.166	-0.889
H7	0.126	1.225	0.889
H8	0.126	1.225	-0.889
H9	2.913	-0.684	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5098	2.7130	1.4146	1.0968	1.0968	2.1540	2.1540	1.9479
C2	1.5098		1.7951	2.3393	2.1401	2.1401	1.0880	1.0880	3.1875
Cl3	2.7130	1.7951		3.9523	2.8844	2.8844	2.3630	2.3630	4.6510
O4	1.4146	2.3393	3.9523		2.0875	2.0875	2.6087	2.6087	0.9597
H5	1.0968	2.1401	2.8844	2.0875		1.7770	2.4830	3.0537	2.3450
H6	1.0968	2.1401	2.8844	2.0875	1.7770		3.0537	2.4830	2.3450
H7	2.1540	1.0880	2.3630	2.6087	2.4830	3.0537		1.7779	3.4927
H8	2.1540	1.0880	2.3630	2.6087	3.0537	2.4830	1.7779		3.4927
H9	1.9479	3.1875	4.6510	0.9597	2.3450	2.3450	3.4927	3.4927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.050	C1	C2	H7	110.992
C1	C2	H8	110.992	C1	O4	H9	108.741
C2	C1	O4	106.203	C2	C1	H5	109.358
C2	C1	H6	109.358	Cl3	C2	H7	107.548
Cl3	C2	H8	107.548	O4	C1	H5	111.830
O4	C1	H6	111.830	H5	C1	H6	108.218
H7	C2	H8	109.590

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

using model chemistry: HSEh1PBE/TZVP

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	-0.135
2	C	-0.182
3	Cl	-0.140
4	O	-0.379
5	H	0.118
6	H	0.118
7	H	0.161
8	H	0.161
9	H	0.278

	x	y	z	Total
	1.759	-1.089	0.000	2.069
CHELPG
AIM
ESP

	x	y	z
x	7.358	0.191	0.000
y	0.191	5.136	0.000
z	0.000	0.000	4.657

<r²>	137.830
(<r²>)^1/2	11.740

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

using model chemistry: HSEh1PBE/TZVP

States and conformations

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