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	hartrees
Energy at 0K	-614.231123
Energy at 298.15K	-614.236890
HF Energy	-614.231123
Nuclear repulsion energy	158.027861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3651	3591	15.38
2	A'	3041	2991	16.46
3	A'	2929	2881	44.12
4	A'	1507	1482	2.58
5	A'	1473	1448	3.51
6	A'	1428	1404	3.13
7	A'	1282	1261	0.55
8	A'	1214	1194	50.83
9	A'	1055	1038	72.76
10	A'	1004	988	25.52
11	A'	756	744	65.77
12	A'	379	373	1.93
13	A'	241	237	9.70
14	A"	3104	3053	9.21
15	A"	2964	2915	50.42
16	A"	1274	1253	0.15
17	A"	1179	1159	0.30
18	A"	1045	1028	3.57
19	A"	790	777	0.22
20	A"	202	198	113.47
21	A"	120	118	24.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.981	-0.558	0.000
C2	0.000	0.609	0.000
Cl3	-1.702	0.004	0.000
O4	2.280	0.030	0.000
H5	0.802	-1.188	0.897
H6	0.802	-1.188	-0.897
H7	0.136	1.232	0.897
H8	0.136	1.232	-0.897
H9	2.927	-0.703	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5250	2.7409	1.4265	1.1100	1.1100	2.1737	2.1737	1.9513
C2	1.5250		1.8061	2.3527	2.1624	2.1624	1.1002	1.1002	3.2076
Cl3	2.7409	1.8061		3.9821	2.9140	2.9140	2.3848	2.3848	4.6822
O4	1.4265	2.3527	3.9821		2.1151	2.1151	2.6170	2.6170	0.9775
H5	1.1100	2.1624	2.9140	2.1151		1.7933	2.5100	3.0848	2.3569
H6	1.1100	2.1624	2.9140	2.1151	1.7933		3.0848	2.5100	2.3569
H7	2.1737	1.1002	2.3848	2.6170	2.5100	3.0848		1.7933	3.5129
H8	2.1737	1.1002	2.3848	2.6170	3.0848	2.5100	1.7933		3.5129
H9	1.9513	3.2076	4.6822	0.9775	2.3569	2.3569	3.5129	3.5129

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.454	C1	C2	H7	110.752
C1	C2	H8	110.752	C1	O4	H9	107.037
C2	C1	O4	105.662	C2	C1	H5	109.289
C2	C1	H6	109.289	Cl3	C2	H7	107.805
Cl3	C2	H8	107.805	O4	C1	H5	112.395
O4	C1	H6	112.395	H5	C1	H6	107.752
H7	C2	H8	109.175

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.075
2	C	-0.412
3	Cl	-0.069
4	O	-0.582
5	H	0.155
6	H	0.155
7	H	0.216
8	H	0.216
9	H	0.396

	x	y	z	Total
	1.912	-0.974	0.000	2.146
CHELPG
AIM
ESP

	x	y	z
x	7.065	0.133	0.000
y	0.133	4.683	0.000
z	0.000	0.000	4.124

<r²>	139.457
(<r²>)^1/2	11.809

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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