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	hartrees
Energy at 0K	-611.470715
Energy at 298.15K	-611.476535
HF Energy	-611.470715
Nuclear repulsion energy	156.271003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3545	3399	7.52
2	A'	3161	3030	2.78
3	A'	3032	2907	18.04
4	A'	1590	1525	2.04
5	A'	1542	1478	7.32
6	A'	1474	1413	1.50
7	A'	1307	1253	0.01
8	A'	1248	1196	49.62
9	A'	1068	1024	32.74
10	A'	1022	980	44.14
11	A'	712	682	85.25
12	A'	372	357	1.73
13	A'	240	230	14.09
14	A"	3236	3103	0.84
15	A"	3076	2949	30.36
16	A"	1338	1283	0.50
17	A"	1203	1154	0.85
18	A"	1051	1007	1.92
19	A"	833	799	0.30
20	A"	229	219	159.71
21	A"	109	105	23.92

Atom	x (Å)	y (Å)	z (Å)
C1	1.009	-0.504	0.000
C2	0.000	0.634	0.000
Cl3	-1.721	-0.117	0.000
O4	2.289	0.183	0.000
H5	0.857	-1.124	0.892
H6	0.857	-1.124	-0.892
H7	0.080	1.240	0.898
H8	0.080	1.240	-0.898
H9	3.017	-0.489	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5210	2.7577	1.4527	1.0966	1.0966	2.1708	2.1708	2.0082
C2	1.5210		1.8777	2.3330	2.1492	2.1492	1.0867	1.0867	3.2194
Cl3	2.7577	1.8777		4.0215	2.9081	2.9081	2.4272	2.4272	4.7531
O4	1.4527	2.3330	4.0215		2.1339	2.1339	2.6086	2.6086	0.9909
H5	1.0966	2.1492	2.9081	2.1339		1.7837	2.4881	3.0652	2.4218
H6	1.0966	2.1492	2.9081	2.1339	1.7837		3.0652	2.4881	2.4218
H7	2.1708	1.0867	2.4272	2.6086	2.4881	3.0652		1.7969	3.5248
H8	2.1708	1.0867	2.4272	2.6086	3.0652	2.4881	1.7969		3.5248
H9	2.0082	3.2194	4.7531	0.9909	2.4218	2.4218	3.5248	3.5248

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	108.009	C1	C2	H7	111.622
C1	C2	H8	111.622	C1	O4	H9	109.070
C2	C1	O4	103.337	C2	C1	H5	109.312
C2	C1	H6	109.312	Cl3	C2	H7	106.874
Cl3	C2	H8	106.874	O4	C1	H5	112.923
O4	C1	H6	112.923	H5	C1	H6	108.843
H7	C2	H8	111.542

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

using model chemistry: M06-2X/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	-0.554
3	Cl	-0.058
4	O	-0.582
5	H	0.207
6	H	0.207
7	H	0.276
8	H	0.276
9	H	0.362

	x	y	z	Total
	2.456	-0.969	0.000	2.640
CHELPG
AIM
ESP

	x	y	z
x	6.797	0.521	0.000
y	0.521	3.943	0.000
z	0.000	0.000	3.299

<r²>	142.154
(<r²>)^1/2	11.923

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

using model chemistry: M06-2X/3-21G

States and conformations

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