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	hartrees
Energy at 0K	-614.392664
Energy at 298.15K	-614.398537
HF Energy	-614.392664
Nuclear repulsion energy	159.798894

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3889	3739	51.36
2	A'	3105	2985	13.53
3	A'	3018	2902	33.91
4	A'	1518	1460	3.66
5	A'	1486	1429	4.51
6	A'	1447	1391	1.81
7	A'	1294	1244	1.86
8	A'	1231	1184	38.51
9	A'	1094	1051	102.31
10	A'	1036	996	13.16
11	A'	791	761	62.66
12	A'	393	378	2.49
13	A'	246	236	8.93
14	A"	3168	3046	4.22
15	A"	3058	2941	25.44
16	A"	1302	1252	0.09
17	A"	1205	1158	0.43
18	A"	1058	1017	1.63
19	A"	796	765	0.30
20	A"	211	203	106.99
21	A"	120	115	17.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.960	-0.554	0.000
C2	0.000	0.611	0.000
Cl3	-1.681	0.016	0.000
O4	2.260	-0.000	0.000
H5	0.784	-1.172	0.888
H6	0.784	-1.172	-0.888
H7	0.132	1.226	0.888
H8	0.132	1.226	-0.888
H9	2.902	-0.712	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5099	2.7018	1.4131	1.0959	1.0959	2.1545	2.1545	1.9485
C2	1.5099		1.7834	2.3414	2.1405	2.1405	1.0879	1.0879	3.1896
Cl3	2.7018	1.7834		3.9412	2.8761	2.8761	2.3538	2.3538	4.6405
O4	1.4131	2.3414	3.9412		2.0837	2.0837	2.6115	2.6115	0.9584
H5	1.0959	2.1405	2.8761	2.0837		1.7753	2.4847	3.0539	2.3428
H6	1.0959	2.1405	2.8761	2.0837	1.7753		3.0539	2.4847	2.3428
H7	2.1545	1.0879	2.3538	2.6115	2.4847	3.0539		1.7758	3.4951
H8	2.1545	1.0879	2.3538	2.6115	3.0539	2.4847	1.7758		3.4951
H9	1.9485	3.1896	4.6405	0.9584	2.3428	2.3428	3.4951	3.4951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.973	C1	C2	H7	111.023
C1	C2	H8	111.023	C1	O4	H9	108.982
C2	C1	O4	106.407	C2	C1	H5	109.432
C2	C1	H6	109.432	Cl3	C2	H7	107.647
Cl3	C2	H8	107.647	O4	C1	H5	111.674
O4	C1	H6	111.674	H5	C1	H6	108.187
H7	C2	H8	109.409

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

using model chemistry: PBE1PBE/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	-0.144
2	C	-0.230
3	Cl	-0.286
4	O	-0.429
5	H	0.249
6	H	0.249
7	H	0.238
8	H	0.238
9	H	0.114

	x	y	z	Total
	1.667	-0.975	0.000	1.932
CHELPG
AIM
ESP

	x	y	z
x	8.494	0.072	0.000
y	0.072	6.334	0.000
z	0.000	0.000	5.825

<r²>	137.263
(<r²>)^1/2	11.716

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

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