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	hartrees
Energy at 0K	-614.649094
Energy at 298.15K	-614.654816
HF Energy	-614.649094
Nuclear repulsion energy	158.419290

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3776	3727	32.39
2	A'	3032	2992	17.50
3	A'	2943	2905	40.76
4	A'	1492	1472	2.58
5	A'	1461	1442	2.79
6	A'	1410	1392	2.18
7	A'	1267	1250	1.09
8	A'	1205	1190	40.21
9	A'	1012	999	91.85
10	A'	989	977	20.11
11	A'	734	725	65.97
12	A'	377	372	1.81
13	A'	244	240	8.73
14	A"	3094	3054	8.20
15	A"	2981	2942	31.70
16	A"	1273	1257	0.13
17	A"	1177	1162	0.23
18	A"	1034	1021	1.48
19	A"	782	771	0.21
20	A"	177	174	95.83
21	A"	112	110	23.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.969	-0.557	0.000
C2	0.000	0.615	0.000
Cl3	-1.697	0.011	0.000
O4	2.283	0.009	0.000
H5	0.798	-1.177	0.892
H6	0.798	-1.177	-0.892
H7	0.127	1.231	0.892
H8	0.127	1.231	-0.892
H9	2.925	-0.710	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5215	2.7265	1.4303	1.0991	1.0991	2.1685	2.1685	1.9614
C2	1.5215		1.8017	2.3621	2.1552	2.1552	1.0908	1.0908	3.2112
Cl3	2.7265	1.8017		3.9801	2.9040	2.9040	2.3686	2.3686	4.6780
O4	1.4303	2.3621	3.9801		2.0989	2.0989	2.6338	2.6338	0.9639
H5	1.0991	2.1552	2.9040	2.0989		1.7830	2.4997	3.0705	2.3528
H6	1.0991	2.1552	2.9040	2.0989	1.7830		3.0705	2.4997	2.3528
H7	2.1685	1.0908	2.3686	2.6338	2.4997	3.0705		1.7833	3.5202
H8	2.1685	1.0908	2.3686	2.6338	3.0705	2.4997	1.7833		3.5202
H9	1.9614	3.2112	4.6780	0.9639	2.3528	2.3528	3.5202	3.5202

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.789	C1	C2	H7	111.242
C1	C2	H8	111.242	C1	O4	H9	109.539
C2	C1	O4	107.292	C2	C1	H5	109.947
C2	C1	H6	109.947	Cl3	C2	H7	107.724
Cl3	C2	H8	107.724	O4	C1	H5	110.865
O4	C1	H6	110.865	H5	C1	H6	107.932
H7	C2	H8	107.961

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.294
2	C	-0.280
3	Cl	-0.235
4	O	-0.573
5	H	0.134
6	H	0.134
7	H	0.157
8	H	0.157
9	H	0.213

	x	y	z	Total
	1.614	-0.983	0.000	1.890
CHELPG
AIM
ESP

	x	y	z
x	8.752	0.072	0.000
y	0.072	6.394	0.000
z	0.000	0.000	5.894

<r²>	139.529
(<r²>)^1/2	11.812

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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