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	hartrees
Energy at 0K	-611.175101
Energy at 298.15K	-611.180946
HF Energy	-611.059084
Nuclear repulsion energy	155.244041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3512	3512	1.22
2	A'	3183	3183	5.99
3	A'	3060	3060	24.91
4	A'	1614	1614	1.69
5	A'	1559	1559	6.25
6	A'	1487	1487	1.53
7	A'	1315	1315	0.06
8	A'	1256	1256	56.24
9	A'	1027	1027	1.18
10	A'	998	998	64.70
11	A'	697	697	83.45
12	A'	364	364	1.80
13	A'	239	239	14.00
14	A"	3260	3260	3.23
15	A"	3100	3100	42.59
16	A"	1355	1355	0.48
17	A"	1213	1213	0.65
18	A"	1052	1052	1.78
19	A"	840	840	0.34
20	A"	246	246	151.45
21	A"	121	121	17.84

Atom	x (Å)	y (Å)	z (Å)
C1	1.027	-0.491	0.000
C2	0.000	0.631	0.000
Cl3	-1.737	-0.145	0.000
O4	2.304	0.226	0.000
H5	0.890	-1.113	0.890
H6	0.890	-1.113	-0.890
H7	0.064	1.237	0.898
H8	0.064	1.237	-0.898
H9	3.033	-0.446	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5212	2.7859	1.4640	1.0951	1.0951	2.1719	2.1719	2.0068
C2	1.5212		1.9026	2.3388	2.1514	2.1514	1.0846	1.0846	3.2190
Cl3	2.7859	1.9026		4.0577	2.9379	2.9379	2.4412	2.4412	4.7801
O4	1.4640	2.3388	4.0577		2.1417	2.1417	2.6155	2.6155	0.9923
H5	1.0951	2.1514	2.9379	2.1417		1.7805	2.4910	3.0662	2.4154
H6	1.0951	2.1514	2.9379	2.1417	1.7805		3.0662	2.4910	2.4154
H7	2.1719	1.0846	2.4412	2.6155	2.4910	3.0662		1.7953	3.5289
H8	2.1719	1.0846	2.4412	2.6155	3.0662	2.4910	1.7953		3.5289
H9	2.0068	3.2190	4.7801	0.9923	2.4154	2.4154	3.5289	3.5289

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	108.403	C1	C2	H7	111.822
C1	C2	H8	111.822	C1	O4	H9	108.032
C2	C1	O4	103.145	C2	C1	H5	109.552
C2	C1	H6	109.552	Cl3	C2	H7	106.363
Cl3	C2	H8	106.363	O4	C1	H5	112.831
O4	C1	H6	112.831	H5	C1	H6	108.766
H7	C2	H8	111.707

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

using model chemistry: B2PLYP/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	-0.126
2	C	-0.509
3	Cl	-0.075
4	O	-0.563
5	H	0.198
6	H	0.198
7	H	0.264
8	H	0.264
9	H	0.351

	x	y	z	Total
	2.468	-0.893	0.000	2.625
CHELPG
AIM
ESP

	x	y	z
x	6.921	0.603	0.000
y	0.603	3.977	0.000
z	0.000	0.000	3.302

<r²>	144.204
(<r²>)^1/2	12.008

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

using model chemistry: B2PLYP/3-21G

States and conformations

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