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	hartrees
Energy at 0K	-614.552581
Energy at 298.15K	-614.558288
HF Energy	-614.552581
Nuclear repulsion energy	156.724325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3668	3639	11.15
2	A'	3031	3008	17.23
3	A'	2918	2896	43.46
4	A'	1503	1492	2.29
5	A'	1468	1457	2.52
6	A'	1418	1407	4.30
7	A'	1269	1259	0.71
8	A'	1202	1193	55.45
9	A'	1013	1006	59.58
10	A'	977	970	36.01
11	A'	719	713	70.10
12	A'	369	366	1.22
13	A'	239	237	9.52
14	A"	3095	3071	11.44
15	A"	2953	2930	51.75
16	A"	1266	1256	0.09
17	A"	1171	1162	0.54
18	A"	1031	1023	2.85
19	A"	786	780	0.13
20	A"	190	188	105.38
21	A"	115	114	23.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.999	-0.549	0.000
C2	0.000	0.614	0.000
Cl3	-1.721	-0.020	0.000
O4	2.301	0.062	0.000
H5	0.832	-1.179	0.895
H6	0.832	-1.179	-0.895
H7	0.117	1.236	0.897
H8	0.117	1.236	-0.897
H9	2.958	-0.660	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5329	2.7706	1.4390	1.1074	1.1074	2.1830	2.1830	1.9631
C2	1.5329		1.8341	2.3665	2.1699	2.1699	1.0973	1.0973	3.2212
Cl3	2.7706	1.8341		4.0232	2.9432	2.9432	2.4000	2.4000	4.7231
O4	1.4390	2.3665	4.0232		2.1216	2.1216	2.6363	2.6363	0.9767
H5	1.1074	2.1699	2.9432	2.1216		1.7908	2.5180	3.0906	2.3649
H6	1.1074	2.1699	2.9432	2.1216	1.7908		3.0906	2.5180	2.3649
H7	2.1830	1.0973	2.4000	2.6363	2.5180	3.0906		1.7932	3.5313
H8	2.1830	1.0973	2.4000	2.6363	3.0906	2.5180	1.7932		3.5313
H9	1.9631	3.2212	4.7231	0.9767	2.3649	2.3649	3.5313	3.5313

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.428	C1	C2	H7	111.106
C1	C2	H8	111.106	C1	O4	H9	107.157
C2	C1	O4	105.513	C2	C1	H5	109.483
C2	C1	H6	109.483	Cl3	C2	H7	107.230
Cl3	C2	H8	107.230	O4	C1	H5	112.199
O4	C1	H6	112.199	H5	C1	H6	107.919
H7	C2	H8	109.590

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

using model chemistry: BLYP/6-31G**

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	0.071
2	C	-0.256
3	Cl	-0.097
4	O	-0.505
5	H	0.092
6	H	0.092
7	H	0.152
8	H	0.152
9	H	0.300

	x	y	z	Total
	1.937	-0.908	0.000	2.139
CHELPG
AIM
ESP

	x	y	z
x	7.295	0.163	0.000
y	0.163	4.725	0.000
z	0.000	0.000	4.155

<r²>	141.850
(<r²>)^1/2	11.910

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

using model chemistry: BLYP/6-31G**

States and conformations

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