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	hartrees
Energy at 0K	-614.689026
Energy at 298.15K	-614.694865
HF Energy	-614.689026
Nuclear repulsion energy	158.187359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3788	3664	32.69
2	A'	3095	2994	16.02
3	A'	3012	2913	37.71
4	A'	1512	1462	1.76
5	A'	1482	1433	3.64
6	A'	1424	1377	2.94
7	A'	1278	1236	2.28
8	A'	1218	1178	39.01
9	A'	1040	1006	104.86
10	A'	1023	989	4.76
11	A'	753	729	68.47
12	A'	380	368	1.79
13	A'	238	230	9.70
14	A"	3166	3062	7.41
15	A"	3058	2958	30.78
16	A"	1287	1245	0.14
17	A"	1185	1146	0.27
18	A"	1040	1006	1.29
19	A"	789	763	0.07
20	A"	235	228	103.71
21	A"	114	110	16.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.973	-0.549	0.000
C2	0.000	0.619	0.000
Cl3	-1.698	-0.012	0.000
O4	2.280	0.041	0.000
H5	0.814	-1.169	0.896
H6	0.814	-1.169	-0.896
H7	0.114	1.234	0.898
H8	0.114	1.234	-0.898
H9	2.936	-0.670	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5205	2.7254	1.4335	1.1014	1.1014	2.1736	2.1736	1.9667
C2	1.5205		1.8115	2.3520	2.1592	2.1592	1.0942	1.0942	3.2066
Cl3	2.7254	1.8115		3.9786	2.9078	2.9078	2.3752	2.3752	4.6813
O4	1.4335	2.3520	3.9786		2.1014	2.1014	2.6308	2.6308	0.9673
H5	1.1014	2.1592	2.9078	2.1014		1.7929	2.5027	3.0794	2.3575
H6	1.1014	2.1592	2.9078	2.1014	1.7929		3.0794	2.5027	2.3575
H7	2.1736	1.0942	2.3752	2.6308	2.5027	3.0794		1.7954	3.5208
H8	2.1736	1.0942	2.3752	2.6308	3.0794	2.5027	1.7954		3.5208
H9	1.9667	3.2066	4.6813	0.9673	2.3575	2.3575	3.5208	3.5208

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.449	C1	C2	H7	111.420
C1	C2	H8	111.420	C1	O4	H9	108.440
C2	C1	O4	105.503	C2	C1	H5	109.847
C2	C1	H6	109.847	Cl3	C2	H7	107.051
Cl3	C2	H8	107.051	O4	C1	H5	111.316
O4	C1	H6	111.316	H5	C1	H6	108.967
H7	C2	H8	110.254

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

using model chemistry: TPSSh/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	0.966
2	C	0.005
3	Cl	-0.097
4	O	-0.493
5	H	-0.200
6	H	-0.200
7	H	-0.051
8	H	-0.051
9	H	0.120

	x	y	z	Total
	1.715	-0.934	0.000	1.953
CHELPG
AIM
ESP

	x	y	z
x	8.752	0.115	0.000
y	0.115	6.364	0.000
z	0.000	0.000	5.832

<r²>	139.624
(<r²>)^1/2	11.816

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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