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	hartrees
Energy at 0K	-611.486159
Energy at 298.15K	-611.491798
HF Energy	-611.486159
Nuclear repulsion energy	153.734148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3310	3292	1.98
2	A'	3073	3056	8.00
3	A'	2931	2914	32.70
4	A'	1552	1543	1.84
5	A'	1502	1494	4.02
6	A'	1427	1419	1.35
7	A'	1263	1256	0.91
8	A'	1208	1202	47.92
9	A'	981	976	0.34
10	A'	931	926	63.39
11	A'	659	655	77.11
12	A'	346	344	1.45
13	A'	228	227	13.09
14	A"	3147	3129	6.66
15	A"	2962	2946	53.37
16	A"	1295	1288	0.53
17	A"	1153	1147	0.10
18	A"	1004	998	1.70
19	A"	811	807	0.61
20	A"	199	198	119.18
21	A"	106	105	29.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.040	-0.486	0.000
C2	0.000	0.640	0.000
Cl3	-1.752	-0.160	0.000
O4	2.324	0.248	0.000
H5	0.898	-1.116	0.898
H6	0.898	-1.116	-0.898
H7	0.054	1.250	0.906
H8	0.054	1.250	-0.906
H9	3.053	-0.450	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5327	2.8114	1.4793	1.1063	1.1063	2.1929	2.1929	2.0137
C2	1.5327		1.9261	2.3571	2.1667	2.1667	1.0939	1.0939	3.2419
Cl3	2.8114	1.9261		4.0970	2.9569	2.9569	2.4638	2.4638	4.8145
O4	1.4793	2.3571	4.0970		2.1686	2.1686	2.6423	2.6423	1.0091
H5	1.1063	2.1667	2.9569	2.1686		1.7969	2.5119	3.0930	2.4287
H6	1.1063	2.1667	2.9569	2.1686	1.7969		3.0930	2.5119	2.4287
H7	2.1929	1.0939	2.4638	2.6423	2.5119	3.0930		1.8125	3.5650
H8	2.1929	1.0939	2.4638	2.6423	3.0930	2.5119	1.8125		3.5650
H9	2.0137	3.2419	4.8145	1.0091	2.4287	2.4287	3.5650	3.5650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	108.203	C1	C2	H7	112.124
C1	C2	H8	112.124	C1	O4	H9	106.510
C2	C1	O4	102.974	C2	C1	H5	109.310
C2	C1	H6	109.310	Cl3	C2	H7	106.031
Cl3	C2	H8	106.031	O4	C1	H5	113.219
O4	C1	H6	113.219	H5	C1	H6	108.605
H7	C2	H8	111.877

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

using model chemistry: BLYP/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	-0.138
2	C	-0.480
3	Cl	-0.077
4	O	-0.502
5	H	0.185
6	H	0.185
7	H	0.249
8	H	0.249
9	H	0.328

	x	y	z	Total
	2.484	-0.761	0.000	2.598
CHELPG
AIM
ESP

	x	y	z
x	7.293	0.560	0.000
y	0.560	4.171	0.000
z	0.000	0.000	3.419

<r²>	146.349
(<r²>)^1/2	12.097

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

using model chemistry: BLYP/3-21G

States and conformations

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