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	hartrees
Energy at 0K	-607.226486
Energy at 298.15K	-607.232069
HF Energy	-607.226486
Nuclear repulsion energy	154.176829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3577	3268	32.50
2	A'	3279	2995	0.34
3	A'	3154	2882	12.57
4	A'	1635	1493	1.32
5	A'	1586	1449	2.83
6	A'	1556	1421	2.36
7	A'	1376	1257	0.06
8	A'	1284	1173	26.03
9	A'	1101	1006	7.46
10	A'	1042	952	3.51
11	A'	838	766	35.91
12	A'	368	336	0.60
13	A'	231	211	8.29
14	A"	3401	3107	0.14
15	A"	3247	2966	15.79
16	A"	1329	1214	0.09
17	A"	1196	1092	2.77
18	A"	1070	978	0.09
19	A"	808	739	0.59
20	A"	264	241	69.91
21	A"	90	82	8.84

Atom	x (Å)	y (Å)	z (Å)
C1	1.002	-0.572	0.000
C2	0.000	0.627	0.000
Cl3	-1.742	0.010	0.000
O4	2.351	0.029	0.000
H5	0.805	-1.208	0.904
H6	0.805	-1.208	-0.904
H7	0.127	1.256	0.908
H8	0.127	1.256	-0.908
H9	2.934	-0.830	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5635	2.8055	1.4767	1.1226	1.1226	2.2209	2.2209	1.9485
C2	1.5635		1.8484	2.4257	2.1984	2.1984	1.1113	1.1113	3.2755
Cl3	2.8055	1.8484		4.0930	2.9644	2.9644	2.4229	2.4229	4.7506
O4	1.4767	2.4257	4.0930		2.1766	2.1766	2.6969	2.6969	1.0378
H5	1.1226	2.1984	2.9644	2.1766		1.8089	2.5548	3.1323	2.3437
H6	1.1226	2.1984	2.9644	2.1766	1.8089		3.1323	2.5548	2.3437
H7	2.2209	1.1113	2.4229	2.6969	2.5548	3.1323		1.8157	3.6124
H8	2.2209	1.1113	2.4229	2.6969	3.1323	2.5548	1.8157		3.6124
H9	1.9485	3.2755	4.7506	1.0378	2.3437	2.3437	3.6124	3.6124

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.353	C1	C2	H7	111.136
C1	C2	H8	111.136	C1	O4	H9	100.122
C2	C1	O4	105.823	C2	C1	H5	108.749
C2	C1	H6	108.749	Cl3	C2	H7	107.256
Cl3	C2	H8	107.256	O4	C1	H5	113.022
O4	C1	H6	113.022	H5	C1	H6	107.350
H7	C2	H8	109.553

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

using model chemistry: PBEPBE/STO-3G

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	-0.066
2	C	-0.111
3	Cl	-0.159
4	O	-0.223
5	H	0.079
6	H	0.079
7	H	0.114
8	H	0.114
9	H	0.172

	x	y	z	Total
	2.046	-0.674	0.000	2.155
CHELPG
AIM
ESP

	x	y	z
x	4.340	0.156	0.000
y	0.156	2.193	0.000
z	0.000	0.000	1.686

<r²>	144.381
(<r²>)^1/2	12.016

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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