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	hartrees
Energy at 0K	-611.576513
Energy at 298.15K	-611.582299
HF Energy	-611.576513
Nuclear repulsion energy	155.269108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3480	3358	0.42
2	A'	3155	3044	6.45
3	A'	3025	2919	27.59
4	A'	1592	1536	2.04
5	A'	1539	1485	6.05
6	A'	1472	1421	1.23
7	A'	1301	1255	0.11
8	A'	1246	1202	52.36
9	A'	1022	986	3.89
10	A'	988	954	67.50
11	A'	692	668	84.38
12	A'	362	349	1.66
13	A'	237	229	13.90
14	A"	3230	3117	3.99
15	A"	3061	2954	45.63
16	A"	1339	1292	0.50
17	A"	1198	1156	0.45
18	A"	1040	1003	1.77
19	A"	834	805	0.54
20	A"	222	214	143.28
21	A"	117	113	22.27

Atom	x (Å)	y (Å)	z (Å)
C1	1.027	-0.490	0.000
C2	0.000	0.633	0.000
Cl3	-1.736	-0.143	0.000
O4	2.303	0.222	0.000
H5	0.884	-1.114	0.892
H6	0.884	-1.114	-0.892
H7	0.063	1.240	0.899
H8	0.063	1.240	-0.899
H9	3.032	-0.456	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5218	2.7848	1.4608	1.0978	1.0978	2.1747	2.1747	2.0048
C2	1.5218		1.9016	2.3395	2.1516	2.1516	1.0866	1.0866	3.2213
Cl3	2.7848	1.9016		4.0554	2.9332	2.9332	2.4411	2.4411	4.7778
O4	1.4608	2.3395	4.0554		2.1428	2.1428	2.6194	2.6194	0.9950
H5	1.0978	2.1516	2.9332	2.1428		1.7835	2.4930	3.0695	2.4164
H6	1.0978	2.1516	2.9332	2.1428	1.7835		3.0695	2.4930	2.4164
H7	2.1747	1.0866	2.4411	2.6194	2.4930	3.0695		1.7982	3.5348
H8	2.1747	1.0866	2.4411	2.6194	3.0695	2.4930	1.7982		3.5348
H9	2.0048	3.2213	4.7778	0.9950	2.4164	2.4164	3.5348	3.5348

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	108.358	C1	C2	H7	111.883
C1	C2	H8	111.883	C1	O4	H9	107.933
C2	C1	O4	103.306	C2	C1	H5	109.374
C2	C1	H6	109.374	Cl3	C2	H7	106.333
Cl3	C2	H8	106.333	O4	C1	H5	112.986
O4	C1	H6	112.986	H5	C1	H6	108.641
H7	C2	H8	111.678

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

using model chemistry: B3LYPultrafine/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	-0.135
2	C	-0.519
3	Cl	-0.071
4	O	-0.549
5	H	0.199
6	H	0.199
7	H	0.265
8	H	0.265
9	H	0.346

	x	y	z	Total
	2.492	-0.854	0.000	2.634
CHELPG
AIM
ESP

	x	y	z
x	6.982	0.557	0.000
y	0.557	4.027	0.000
z	0.000	0.000	3.340

<r²>	143.937
(<r²>)^1/2	11.997

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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