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	hartrees
Energy at 0K	-611.582469
Energy at 298.15K	-611.588365
HF Energy	-611.582469
Nuclear repulsion energy	157.771195

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3540	3397	2.15
2	A'	3132	3005	9.59
3	A'	3019	2897	30.75
4	A'	1584	1520	2.55
5	A'	1539	1477	7.05
6	A'	1470	1411	1.25
7	A'	1324	1270	0.25
8	A'	1253	1203	50.03
9	A'	1037	995	21.94
10	A'	1003	962	50.67
11	A'	748	717	75.76
12	A'	379	364	2.25
13	A'	246	236	12.61
14	A"	3199	3069	4.92
15	A"	3059	2935	46.57
16	A"	1341	1287	0.84
17	A"	1210	1161	0.07
18	A"	1077	1033	3.12
19	A"	838	804	0.76
20	A"	253	242	153.88
21	A"	122	117	16.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.975	-0.570	0.000
C2	0.000	0.604	0.000
Cl3	-1.702	-0.010	0.000
O4	2.280	0.069	0.000
H5	0.797	-1.187	0.892
H6	0.797	-1.187	-0.892
H7	0.142	1.212	0.893
H8	0.142	1.212	-0.893
H9	2.971	-0.643	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5251	2.7348	1.4533	1.0998	1.0998	2.1601	2.1601	1.9973
C2	1.5251		1.8092	2.3420	2.1536	2.1536	1.0904	1.0904	3.2213
Cl3	2.7348	1.8092		3.9832	2.9033	2.9033	2.3861	2.3861	4.7155
O4	1.4533	2.3420	3.9832		2.1387	2.1387	2.5838	2.5838	0.9913
H5	1.0998	2.1536	2.9033	2.1387		1.7849	2.4872	3.0619	2.4120
H6	1.0998	2.1536	2.9033	2.1387	1.7849		3.0619	2.4872	2.4120
H7	2.1601	1.0904	2.3861	2.5838	2.4872	3.0619		1.7867	3.4982
H8	2.1601	1.0904	2.3861	2.5838	3.0619	2.4872	1.7867		3.4982
H9	1.9973	3.2213	4.7155	0.9913	2.4120	2.4120	3.4982	3.4982

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.913	C1	C2	H7	110.245
C1	C2	H8	110.245	C1	O4	H9	108.085
C2	C1	O4	103.664	C2	C1	H5	109.191
C2	C1	H6	109.191	Cl3	C2	H7	108.179
Cl3	C2	H8	108.179	O4	C1	H5	113.069
O4	C1	H6	113.069	H5	C1	H6	108.481
H7	C2	H8	110.029

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

using model chemistry: B3PW91/3-21G*

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	-0.181
2	C	-0.533
3	Cl	-0.066
4	O	-0.564
5	H	0.215
6	H	0.215
7	H	0.278
8	H	0.278
9	H	0.359

	x	y	z	Total
	2.041	-1.166	0.000	2.350
CHELPG
AIM
ESP

	x	y	z
x	6.704	0.190	0.000
y	0.190	4.214	0.000
z	0.000	0.000	3.656

<r²>	139.531
(<r²>)^1/2	11.812

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

using model chemistry: B3PW91/3-21G*

States and conformations

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