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	hartrees
Energy at 0K	-614.652066
Energy at 298.15K	-614.657968
HF Energy	-614.652066
Nuclear repulsion energy	159.159377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3893	3731	48.58
2	A'	3121	2991	14.50
3	A'	3039	2912	35.19
4	A'	1505	1442	2.78
5	A'	1474	1412	5.56
6	A'	1438	1378	1.87
7	A'	1289	1236	4.45
8	A'	1231	1179	36.37
9	A'	1091	1046	104.02
10	A'	1043	999	8.70
11	A'	786	753	64.87
12	A'	393	377	2.17
13	A'	248	237	9.21
14	A"	3194	3061	4.87
15	A"	3088	2959	26.87
16	A"	1294	1240	0.09
17	A"	1198	1148	0.37
18	A"	1050	1007	1.43
19	A"	796	763	0.20
20	A"	233	224	109.59
21	A"	118	113	16.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.967	-0.551	0.000
C2	0.000	0.613	0.000
Cl3	-1.688	0.004	0.000
O4	2.267	0.017	0.000
H5	0.797	-1.172	0.893
H6	0.797	-1.172	-0.893
H7	0.126	1.230	0.894
H8	0.126	1.230	-0.894
H9	2.915	-0.692	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5139	2.7132	1.4180	1.1008	1.1008	2.1633	2.1633	1.9528
C2	1.5139		1.7946	2.3438	2.1491	2.1491	1.0935	1.0935	3.1938
Cl3	2.7132	1.7946		3.9549	2.8909	2.8909	2.3649	2.3649	4.6557
O4	1.4180	2.3438	3.9549		2.0905	2.0905	2.6179	2.6179	0.9602
H5	1.1008	2.1491	2.8909	2.0905		1.7862	2.4936	3.0680	2.3485
H6	1.1008	2.1491	2.8909	2.0905	1.7862		3.0680	2.4936	2.3485
H7	2.1633	1.0935	2.3649	2.6179	2.4936	3.0680		1.7884	3.5029
H8	2.1633	1.0935	2.3649	2.6179	3.0680	2.4936	1.7884		3.5029
H9	1.9528	3.1938	4.6557	0.9602	2.3485	2.3485	3.5029	3.5029

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.896	C1	C2	H7	111.109
C1	C2	H8	111.109	C1	O4	H9	108.866
C2	C1	O4	106.104	C2	C1	H5	109.550
C2	C1	H6	109.550	Cl3	C2	H7	107.440
Cl3	C2	H8	107.440	O4	C1	H5	111.573
O4	C1	H6	111.573	H5	C1	H6	108.455
H7	C2	H8	109.710

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

using model chemistry: mPW1PW91/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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Number	Element	Mulliken
1	C	0.957
2	C	-0.072
3	Cl	-0.069
4	O	-0.493
5	H	-0.185
6	H	-0.185
7	H	-0.034
8	H	-0.034
9	H	0.116

	x	y	z	Total
	1.711	-0.965	0.000	1.965
CHELPG
AIM
ESP

	x	y	z
x	8.469	0.100	0.000
y	0.100	6.232	0.000
z	0.000	0.000	5.716

<r²>	138.179
(<r²>)^1/2	11.755

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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