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	hartrees
Energy at 0K	-614.660608
Energy at 298.15K	-614.666554
HF Energy	-614.660608
Nuclear repulsion energy	159.562448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3867	3690	22.81
2	A'	3127	2984	20.53
3	A'	3026	2888	45.18
4	A'	1546	1476	2.14
5	A'	1509	1441	4.88
6	A'	1481	1413	1.44
7	A'	1331	1270	0.15
8	A'	1256	1199	67.97
9	A'	1104	1054	89.50
10	A'	1046	998	16.87
11	A'	787	751	76.69
12	A'	394	376	2.55
13	A'	248	237	10.39
14	A"	3193	3047	11.36
15	A"	3066	2926	46.71
16	A"	1326	1266	0.05
17	A"	1229	1173	0.36
18	A"	1083	1034	5.89
19	A"	812	775	0.14
20	A"	245	234	151.91
21	A"	129	123	14.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.972	-0.553	0.000
C2	0.000	0.603	0.000
Cl3	-1.687	0.004	0.000
O4	2.259	0.027	0.000
H5	0.803	-1.174	0.888
H6	0.803	-1.174	-0.888
H7	0.132	1.218	0.887
H8	0.132	1.218	-0.887
H9	2.913	-0.674	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5108	2.7173	1.4110	1.0970	1.0970	2.1520	2.1520	1.9442
C2	1.5108		1.7906	2.3311	2.1435	2.1435	1.0876	1.0876	3.1805
Cl3	2.7173	1.7906		3.9461	2.8950	2.8950	2.3602	2.3602	4.6498
O4	1.4110	2.3311	3.9461		2.0855	2.0855	2.5944	2.5944	0.9586
H5	1.0970	2.1435	2.8950	2.0855		1.7763	2.4851	3.0542	2.3428
H6	1.0970	2.1435	2.8950	2.0855	1.7763		3.0542	2.4851	2.3428
H7	2.1520	1.0876	2.3602	2.5944	2.4851	3.0542		1.7747	3.4788
H8	2.1520	1.0876	2.3602	2.5944	3.0542	2.4851	1.7747		3.4788
H9	1.9442	3.1805	4.6498	0.9586	2.3428	2.3428	3.4788	3.4788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.504	C1	C2	H7	110.780
C1	C2	H8	110.780	C1	O4	H9	108.767
C2	C1	O4	105.797	C2	C1	H5	109.539
C2	C1	H6	109.539	Cl3	C2	H7	107.658
Cl3	C2	H8	107.658	O4	C1	H5	111.907
O4	C1	H6	111.907	H5	C1	H6	108.115
H7	C2	H8	109.355

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

using model chemistry: mPW1PW91/6-311G*

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	-0.191
2	C	-0.527
3	Cl	-0.095
4	O	-0.580
5	H	0.215
6	H	0.215
7	H	0.279
8	H	0.279
9	H	0.406

	x	y	z	Total
	2.009	-1.146	0.000	2.313
CHELPG
AIM
ESP

	x	y	z
x	7.144	0.203	0.000
y	0.203	4.739	0.000
z	0.000	0.000	4.064

<r²>	137.619
(<r²>)^1/2	11.731

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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