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	hartrees
Energy at 0K	-614.561605
Energy at 298.15K	-614.567280
HF Energy	-614.561605
Nuclear repulsion energy	157.098494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3677	3656	16.49
2	A'	3019	3002	15.64
3	A'	2908	2892	39.86
4	A'	1486	1478	1.69
5	A'	1449	1441	2.07
6	A'	1411	1403	5.19
7	A'	1256	1249	1.51
8	A'	1197	1190	48.45
9	A'	1009	1004	61.75
10	A'	975	970	31.67
11	A'	724	720	64.97
12	A'	369	367	1.24
13	A'	237	235	8.06
14	A"	3080	3063	9.43
15	A"	2940	2924	44.20
16	A"	1256	1249	0.06
17	A"	1161	1155	0.67
18	A"	1018	1013	2.18
19	A"	777	773	0.09
20	A"	179	178	91.21
21	A"	108	107	21.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.993	-0.553	0.000
C2	0.000	0.615	0.000
Cl3	-1.715	-0.011	0.000
O4	2.296	0.048	0.000
H5	0.823	-1.182	0.895
H6	0.823	-1.182	-0.895
H7	0.118	1.236	0.896
H8	0.118	1.236	-0.896
H9	2.949	-0.673	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5327	2.7616	1.4353	1.1070	1.1070	2.1839	2.1839	1.9603
C2	1.5327		1.8260	2.3655	2.1695	2.1695	1.0968	1.0968	3.2184
Cl3	2.7616	1.8260		4.0121	2.9349	2.9349	2.3915	2.3915	4.7113
O4	1.4353	2.3655	4.0121		2.1174	2.1174	2.6387	2.6387	0.9725
H5	1.1070	2.1695	2.9349	2.1174		1.7900	2.5187	3.0907	2.3625
H6	1.1070	2.1695	2.9349	2.1174	1.7900		3.0907	2.5187	2.3625
H7	2.1839	1.0968	2.3915	2.6387	2.5187	3.0907		1.7926	3.5309
H8	2.1839	1.0968	2.3915	2.6387	3.0907	2.5187	1.7926		3.5309
H9	1.9603	3.2184	4.7113	0.9725	2.3625	2.3625	3.5309	3.5309

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.307	C1	C2	H7	111.224
C1	C2	H8	111.224	C1	O4	H9	107.449
C2	C1	O4	105.639	C2	C1	H5	109.487
C2	C1	H6	109.487	Cl3	C2	H7	107.159
Cl3	C2	H8	107.159	O4	C1	H5	112.145
O4	C1	H6	112.145	H5	C1	H6	107.898
H7	C2	H8	109.603

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.124
3	Cl	-0.188
4	O	-0.375
5	H	0.094
6	H	0.094
7	H	0.141
8	H	0.141
9	H	0.275

	x	y	z	Total
	1.890	-0.824	0.000	2.061
CHELPG
AIM
ESP

	x	y	z
x	7.680	0.071	0.000
y	0.071	5.195	0.000
z	0.000	0.000	4.696

<r²>	141.168
(<r²>)^1/2	11.881

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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