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	hartrees
Energy at 0K	-614.360627
Energy at 298.15K	-614.366542
HF Energy	-614.360627
Nuclear repulsion energy	159.587484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3908	3750	46.21
2	A'	3116	2989	16.58
3	A'	3014	2892	38.57
4	A'	1525	1463	1.99
5	A'	1491	1431	4.58
6	A'	1463	1403	0.70
7	A'	1313	1260	0.13
8	A'	1245	1194	55.68
9	A'	1106	1061	90.58
10	A'	1044	1001	16.82
11	A'	790	758	72.60
12	A'	394	378	2.21
13	A'	248	238	9.84
14	A"	3182	3052	7.82
15	A"	3056	2931	39.01
16	A"	1310	1257	0.03
17	A"	1214	1165	0.35
18	A"	1069	1026	5.17
19	A"	809	776	0.24
20	A"	221	212	126.48
21	A"	128	123	15.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.972	-0.555	0.000
C2	0.000	0.603	0.000
Cl3	-1.686	0.008	0.000
O4	2.259	0.022	0.000
H5	0.797	-1.175	0.890
H6	0.797	-1.175	-0.890
H7	0.133	1.218	0.889
H8	0.133	1.218	-0.889
H9	2.904	-0.686	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5118	2.7167	1.4111	1.0985	1.0985	2.1535	2.1535	1.9370
C2	1.5118		1.7884	2.3328	2.1425	2.1425	1.0892	1.0892	3.1776
Cl3	2.7167	1.7884		3.9455	2.8907	2.8907	2.3588	2.3588	4.6425
O4	1.4111	2.3328	3.9455		2.0892	2.0892	2.5967	2.5967	0.9582
H5	1.0985	2.1425	2.8907	2.0892		1.7791	2.4837	3.0551	2.3391
H6	1.0985	2.1425	2.8907	2.0892	1.7791		3.0551	2.4837	2.3391
H7	2.1535	1.0892	2.3588	2.5967	2.4837	3.0551		1.7790	3.4782
H8	2.1535	1.0892	2.3588	2.5967	3.0551	2.4837	1.7790		3.4782
H9	1.9370	3.1776	4.6425	0.9582	2.3391	2.3391	3.4782	3.4782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.530	C1	C2	H7	110.729
C1	C2	H8	110.729	C1	O4	H9	108.156
C2	C1	O4	105.843	C2	C1	H5	109.297
C2	C1	H6	109.297	Cl3	C2	H7	107.624
Cl3	C2	H8	107.624	O4	C1	H5	112.101
O4	C1	H6	112.101	H5	C1	H6	108.142
H7	C2	H8	109.501

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

using model chemistry: PBE1PBE/6-311G**

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	-0.030
2	C	-0.344
3	Cl	-0.109
4	O	-0.400
5	H	0.127
6	H	0.127
7	H	0.190
8	H	0.190
9	H	0.250

	x	y	z	Total
	1.961	-1.048	0.000	2.223
CHELPG
AIM
ESP

	x	y	z
x	7.249	0.182	0.000
y	0.182	4.844	0.000
z	0.000	0.000	4.168

<r²>	137.575
(<r²>)^1/2	11.729

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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