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	hartrees
Energy at 0K	-614.627736
Energy at 298.15K	-614.633595
HF Energy	-614.627736
Nuclear repulsion energy	158.276508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3758	3609	21.21
2	A'	3118	2995	16.74
3	A'	3014	2894	40.71
4	A'	1558	1496	2.44
5	A'	1522	1461	4.00
6	A'	1475	1417	4.07
7	A'	1322	1270	0.76
8	A'	1246	1197	63.46
9	A'	1080	1037	79.57
10	A'	1024	983	19.72
11	A'	763	732	74.01
12	A'	386	371	1.58
13	A'	249	239	10.05
14	A"	3181	3055	9.94
15	A"	3050	2929	49.94
16	A"	1315	1263	0.06
17	A"	1218	1170	0.86
18	A"	1076	1034	3.29
19	A"	811	779	0.06
20	A"	220	211	127.23
21	A"	125	120	17.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.984	-0.551	0.000
C2	0.000	0.610	0.000
Cl3	-1.703	-0.005	0.000
O4	2.278	0.039	0.000
H5	0.816	-1.176	0.890
H6	0.816	-1.176	-0.890
H7	0.127	1.227	0.890
H8	0.127	1.227	-0.890
H9	2.933	-0.675	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5221	2.7421	1.4218	1.1000	1.1000	2.1658	2.1658	1.9524
C2	1.5221		1.8104	2.3480	2.1554	2.1554	1.0909	1.0909	3.2018
Cl3	2.7421	1.8104		3.9807	2.9168	2.9168	2.3791	2.3791	4.6838
O4	1.4218	2.3480	3.9807		2.0986	2.0986	2.6132	2.6132	0.9691
H5	1.1000	2.1554	2.9168	2.0986		1.7797	2.4998	3.0689	2.3501
H6	1.1000	2.1554	2.9168	2.0986	1.7797		3.0689	2.4998	2.3501
H7	2.1658	1.0909	2.3791	2.6132	2.4998	3.0689		1.7805	3.5046
H8	2.1658	1.0909	2.3791	2.6132	3.0689	2.4998	1.7805		3.5046
H9	1.9524	3.2018	4.6838	0.9691	2.3501	2.3501	3.5046	3.5046

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.442	C1	C2	H7	110.882
C1	C2	H8	110.882	C1	O4	H9	107.993
C2	C1	O4	105.752	C2	C1	H5	109.520
C2	C1	H6	109.520	Cl3	C2	H7	107.568
Cl3	C2	H8	107.568	O4	C1	H5	112.012
O4	C1	H6	112.012	H5	C1	H6	107.989
H7	C2	H8	109.383

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

using model chemistry: B3LYP/6-31G*

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	-0.025
2	C	-0.364
3	Cl	-0.091
4	O	-0.617
5	H	0.143
6	H	0.143
7	H	0.204
8	H	0.204
9	H	0.401

	x	y	z	Total
	1.930	-0.997	0.000	2.172
CHELPG
AIM
ESP

	x	y	z
x	6.893	0.176	0.000
y	0.176	4.533	0.000
z	0.000	0.000	4.023

<r²>	139.400
(<r²>)^1/2	11.807

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

using model chemistry: B3LYP/6-31G*

States and conformations

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