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	hartrees
Energy at 0K	-613.080292
Energy at 298.15K	-613.086375
HF Energy	-613.080292
Nuclear repulsion energy	160.152907

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4183	3791	77.16
2	A'	3250	2945	21.06
3	A'	3165	2869	41.38
4	A'	1654	1500	2.45
5	A'	1623	1471	7.28
6	A'	1584	1436	2.90
7	A'	1418	1285	2.57
8	A'	1326	1202	83.94
9	A'	1180	1069	106.88
10	A'	1087	986	7.44
11	A'	819	743	95.03
12	A'	417	378	1.26
13	A'	270	245	9.82
14	A"	3312	3002	11.18
15	A"	3200	2901	41.69
16	A"	1418	1285	0.00
17	A"	1319	1195	1.94
18	A"	1154	1046	2.37
19	A"	857	777	0.00
20	A"	236	214	130.70
21	A"	140	127	15.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.962	-0.564	0.000
C2	0.000	0.603	0.000
Cl3	-1.682	0.032	0.000
O4	2.256	-0.019	0.000
H5	0.808	-1.185	0.878
H6	0.808	-1.185	-0.878
H7	0.129	1.224	0.872
H8	0.129	1.224	-0.872
H9	2.899	-0.703	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5123	2.7105	1.4034	1.0859	1.0859	2.1574	2.1574	1.9413
C2	1.5123		1.7759	2.3398	2.1485	2.1485	1.0789	1.0789	3.1789
Cl3	2.7105	1.7759		3.9378	2.9065	2.9065	2.3366	2.3366	4.6389
O4	1.4034	2.3398	3.9378		2.0555	2.0555	2.6139	2.6139	0.9384
H5	1.0859	2.1485	2.9065	2.0555		1.7552	2.5029	3.0539	2.3183
H6	1.0859	2.1485	2.9065	2.0555	1.7552		3.0539	2.5029	2.3183
H7	2.1574	1.0789	2.3366	2.6139	2.5029	3.0539		1.7445	3.4854
H8	2.1574	1.0789	2.3366	2.6139	3.0539	2.5029	1.7445		3.4854
H9	1.9413	3.1789	4.6389	0.9384	2.3183	2.3183	3.4854	3.4854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.783	C1	C2	H7	111.643
C1	C2	H8	111.643	C1	O4	H9	110.405
C2	C1	O4	106.677	C2	C1	H5	110.499
C2	C1	H6	110.499	Cl3	C2	H7	107.333
Cl3	C2	H8	107.333	O4	C1	H5	110.678
O4	C1	H6	110.678	H5	C1	H6	107.834
H7	C2	H8	107.892

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

using model chemistry: HF/Def2TZVPP

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	0.126
2	C	0.023
3	Cl	-0.193
4	O	-0.416
5	H	0.049
6	H	0.049
7	H	0.078
8	H	0.078
9	H	0.205

	x	y	z	Total
	1.864	-1.016	0.000	2.123
CHELPG
AIM
ESP

	x	y	z
x	7.347	0.174	0.000
y	0.174	5.227	0.000
z	0.000	0.000	4.763

<r²>	137.171
(<r²>)^1/2	11.712

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

using model chemistry: HF/Def2TZVPP

States and conformations

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