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	hartrees
Energy at 0K	-614.626936
Energy at 298.15K	-614.632781
HF Energy	-614.626936
Nuclear repulsion energy	159.358472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3860	3725	46.69
2	A'	3096	2988	13.77
3	A'	3009	2904	34.32
4	A'	1517	1464	3.38
5	A'	1485	1434	4.08
6	A'	1441	1391	2.04
7	A'	1291	1246	1.43
8	A'	1227	1184	39.45
9	A'	1073	1035	99.81
10	A'	1025	989	13.60
11	A'	776	749	63.66
12	A'	388	375	2.33
13	A'	244	236	9.01
14	A"	3158	3048	4.58
15	A"	3048	2941	26.08
16	A"	1299	1254	0.09
17	A"	1201	1159	0.41
18	A"	1055	1018	1.58
19	A"	794	767	0.31
20	A"	207	200	105.71
21	A"	117	113	18.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.965	-0.553	0.000
C2	0.000	0.612	0.000
Cl3	-1.687	0.011	0.000
O4	2.268	0.006	0.000
H5	0.792	-1.172	0.888
H6	0.792	-1.172	-0.888
H7	0.128	1.227	0.888
H8	0.128	1.227	-0.888
H9	2.912	-0.705	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5125	2.7113	1.4179	1.0954	1.0954	2.1576	2.1576	1.9531
C2	1.5125		1.7909	2.3470	2.1438	2.1438	1.0874	1.0874	3.1957
Cl3	2.7113	1.7909		3.9548	2.8869	2.8869	2.3580	2.3580	4.6545
O4	1.4179	2.3470	3.9548		2.0861	2.0861	2.6181	2.6181	0.9597
H5	1.0954	2.1438	2.8869	2.0861		1.7751	2.4883	3.0567	2.3449
H6	1.0954	2.1438	2.8869	2.0861	1.7751		3.0567	2.4883	2.3449
H7	2.1576	1.0874	2.3580	2.6181	2.4883	3.0567		1.7756	3.5026
H8	2.1576	1.0874	2.3580	2.6181	3.0567	2.4883	1.7756		3.5026
H9	1.9531	3.1957	4.6545	0.9597	2.3449	2.3449	3.5026	3.5026

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.040	C1	C2	H7	111.116
C1	C2	H8	111.116	C1	O4	H9	108.931
C2	C1	O4	106.392	C2	C1	H5	109.534
C2	C1	H6	109.534	Cl3	C2	H7	107.489
Cl3	C2	H8	107.489	O4	C1	H5	111.560
O4	C1	H6	111.560	H5	C1	H6	108.233
H7	C2	H8	109.456

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

using model chemistry: B3PW91/aug-cc-pVTZ

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	-0.068
2	C	-0.184
3	Cl	-0.314
4	O	-0.447
5	H	0.230
6	H	0.230
7	H	0.222
8	H	0.222
9	H	0.108

	x	y	z	Total
	1.664	-0.972	0.000	1.927
CHELPG
AIM
ESP

	x	y	z
x	8.564	0.074	0.000
y	0.074	6.353	0.000
z	0.000	0.000	5.842

<r²>	137.978
(<r²>)^1/2	11.746

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

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

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