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	hartrees
Energy at 0K	-614.348517
Energy at 298.15K	-614.354467
HF Energy	-614.348517
Nuclear repulsion energy	159.647668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3865	3704	23.74
2	A'	3122	2992	19.83
3	A'	3021	2895	44.76
4	A'	1541	1477	2.22
5	A'	1504	1442	4.92
6	A'	1478	1416	1.33
7	A'	1328	1272	0.39
8	A'	1254	1202	66.67
9	A'	1109	1063	89.37
10	A'	1048	1004	17.16
11	A'	791	758	75.43
12	A'	395	379	2.62
13	A'	249	238	10.31
14	A"	3188	3055	10.71
15	A"	3061	2934	46.13
16	A"	1323	1268	0.04
17	A"	1226	1175	0.32
18	A"	1081	1036	5.96
19	A"	811	777	0.14
20	A"	247	236	151.29
21	A"	130	125	14.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.971	-0.554	0.000
C2	0.000	0.603	0.000
Cl3	-1.686	0.006	0.000
O4	2.257	0.024	0.000
H5	0.800	-1.176	0.889
H6	0.800	-1.176	-0.889
H7	0.134	1.219	0.888
H8	0.134	1.219	-0.888
H9	2.910	-0.678	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5103	2.7149	1.4100	1.0986	1.0986	2.1521	2.1521	1.9431
C2	1.5103		1.7882	2.3298	2.1435	2.1435	1.0891	1.0891	3.1795
Cl3	2.7149	1.7882		3.9425	2.8921	2.8921	2.3601	2.3601	4.6463
O4	1.4100	2.3298	3.9425		2.0869	2.0869	2.5927	2.5927	0.9593
H5	1.0986	2.1435	2.8921	2.0869		1.7784	2.4855	3.0556	2.3436
H6	1.0986	2.1435	2.8921	2.0869	1.7784		3.0556	2.4855	2.3436
H7	2.1521	1.0891	2.3601	2.5927	2.4855	3.0556		1.7766	3.4776
H8	2.1521	1.0891	2.3601	2.5927	3.0556	2.4855	1.7766		3.4776
H9	1.9431	3.1795	4.6463	0.9593	2.3436	2.3436	3.4776	3.4776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.503	C1	C2	H7	110.732
C1	C2	H8	110.732	C1	O4	H9	108.699
C2	C1	O4	105.788	C2	C1	H5	109.482
C2	C1	H6	109.482	Cl3	C2	H7	107.734
Cl3	C2	H8	107.734	O4	C1	H5	111.989
O4	C1	H6	111.989	H5	C1	H6	108.070
H7	C2	H8	109.306

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

using model chemistry: PBE1PBE/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	-0.199
2	C	-0.534
3	Cl	-0.093
4	O	-0.576
5	H	0.217
6	H	0.217
7	H	0.280
8	H	0.280
9	H	0.406

	x	y	z	Total
	2.019	-1.141	0.000	2.319
CHELPG
AIM
ESP

	x	y	z
x	7.143	0.198	0.000
y	0.198	4.761	0.000
z	0.000	0.000	4.086

<r²>	137.473
(<r²>)^1/2	11.725

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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