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	hartrees
Energy at 0K	-613.733927
Energy at 298.15K	-613.739865
HF Energy	-613.031183
Nuclear repulsion energy	158.245294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3863	3863	39.35
2	A'	3117	3117	14.44
3	A'	3045	3045	31.08
4	A'	1523	1523	1.91
5	A'	1494	1494	4.97
6	A'	1456	1456	2.24
7	A'	1307	1307	2.47
8	A'	1245	1245	46.14
9	A'	1083	1083	100.43
10	A'	1045	1045	0.58
11	A'	781	781	62.96
12	A'	391	391	2.19
13	A'	250	250	9.25
14	A"	3187	3187	6.00
15	A"	3094	3094	25.31
16	A"	1303	1303	0.05
17	A"	1210	1210	0.49
18	A"	1064	1064	1.52
19	A"	801	801	0.00
20	A"	245	245	107.82
21	A"	125	125	16.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.969	-0.554	0.000
C2	0.000	0.621	0.000
Cl3	-1.696	-0.001	0.000
O4	2.280	0.022	0.000
H5	0.801	-1.174	0.898
H6	0.801	-1.174	-0.898
H7	0.126	1.237	0.900
H8	0.126	1.237	-0.900
H9	2.927	-0.692	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5232	2.7226	1.4317	1.1043	1.1043	2.1743	2.1743	1.9622
C2	1.5232		1.8069	2.3576	2.1615	2.1615	1.0976	1.0976	3.2079
Cl3	2.7226	1.8069		3.9768	2.9022	2.9022	2.3799	2.3799	4.6745
O4	1.4317	2.3576	3.9768		2.1034	2.1034	2.6317	2.6317	0.9634
H5	1.1043	2.1615	2.9022	2.1034		1.7955	2.5043	3.0826	2.3569
H6	1.1043	2.1615	2.9022	2.1034	1.7955		3.0826	2.5043	2.3569
H7	2.1743	1.0976	2.3799	2.6317	2.5043	3.0826		1.7991	3.5178
H8	2.1743	1.0976	2.3799	2.6317	3.0826	2.5043	1.7991		3.5178
H9	1.9622	3.2079	4.6745	0.9634	2.3569	2.3569	3.5178	3.5178

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.394	C1	C2	H7	111.086
C1	C2	H8	111.086	C1	O4	H9	108.432
C2	C1	O4	105.815	C2	C1	H5	109.675
C2	C1	H6	109.675	Cl3	C2	H7	107.528
Cl3	C2	H8	107.528	O4	C1	H5	111.427
O4	C1	H6	111.427	H5	C1	H6	108.778
H7	C2	H8	110.085

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

using model chemistry: CCSD=FULL/aug-cc-pVDZ

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

using model chemistry: CCSD=FULL/aug-cc-pVDZ

States and conformations

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