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	hartrees
Energy at 0K	-614.654447
Energy at 298.15K	-614.660136
HF Energy	-614.654447
Nuclear repulsion energy	157.061737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3684	3673	24.55
2	A'	3020	3011	16.02
3	A'	2923	2914	39.16
4	A'	1489	1485	1.58
5	A'	1456	1452	2.25
6	A'	1403	1399	2.43
7	A'	1257	1253	0.78
8	A'	1195	1192	45.26
9	A'	985	983	29.30
10	A'	973	970	68.63
11	A'	712	709	64.25
12	A'	367	366	1.53
13	A'	238	237	8.82
14	A"	3076	3067	8.81
15	A"	2955	2946	36.33
16	A"	1263	1260	0.10
17	A"	1162	1159	0.25
18	A"	1022	1019	2.04
19	A"	783	781	0.24
20	A"	182	181	94.54
21	A"	110	109	23.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.990	-0.546	0.000
C2	0.000	0.615	0.000
Cl3	-1.717	-0.019	0.000
O4	2.301	0.056	0.000
H5	0.830	-1.170	0.893
H6	0.830	-1.170	-0.893
H7	0.111	1.232	0.894
H8	0.111	1.232	-0.894
H9	2.960	-0.657	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5258	2.7578	1.4431	1.1008	1.1008	2.1756	2.1756	1.9739
C2	1.5258		1.8303	2.3680	2.1618	2.1618	1.0918	1.0918	3.2223
Cl3	2.7578	1.8303		4.0189	2.9347	2.9347	2.3889	2.3889	4.7210
O4	1.4431	2.3680	4.0189		2.1127	2.1127	2.6414	2.6414	0.9713
H5	1.1008	2.1618	2.9347	2.1127		1.7857	2.5076	3.0789	2.3659
H6	1.1008	2.1618	2.9347	2.1127	1.7857		3.0789	2.5076	2.3659
H7	2.1756	1.0918	2.3889	2.6414	2.5076	3.0789		1.7874	3.5336
H8	2.1756	1.0918	2.3889	2.6414	3.0789	2.5076	1.7874		3.5336
H9	1.9739	3.2223	4.7210	0.9713	2.3659	2.3659	3.5336	3.5336

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.182	C1	C2	H7	111.352
C1	C2	H8	111.352	C1	O4	H9	108.087
C2	C1	O4	105.772	C2	C1	H5	109.718
C2	C1	H6	109.718	Cl3	C2	H7	106.942
Cl3	C2	H8	106.942	O4	C1	H5	111.599
O4	C1	H6	111.599	H5	C1	H6	108.406
H7	C2	H8	109.881

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

using model chemistry: BLYP/cc-pVTZ

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	0.041
2	C	-0.094
3	Cl	-0.178
4	O	-0.331
5	H	0.064
6	H	0.064
7	H	0.119
8	H	0.119
9	H	0.197

	x	y	z	Total
	1.753	-0.920	0.000	1.979
CHELPG
AIM
ESP

	x	y	z
x	8.280	0.114	0.000
y	0.114	5.718	0.000
z	0.000	0.000	5.008

<r²>	141.770
(<r²>)^1/2	11.907

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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