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	hartrees
Energy at 0K	-614.338702
Energy at 298.15K	-614.344603
HF Energy	-614.139653
Nuclear repulsion energy	158.610050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3828	3666	37.60
2	A'	3120	2988	16.05
3	A'	3022	2894	40.72
4	A'	1521	1457	1.85
5	A'	1490	1427	4.38
6	A'	1459	1397	2.09
7	A'	1299	1244	2.66
8	A'	1236	1184	54.78
9	A'	1090	1044	86.41
10	A'	1042	998	12.46
11	A'	778	745	67.52
12	A'	390	374	1.76
13	A'	248	238	9.06
14	A"	3191	3056	8.85
15	A"	3067	2937	46.88
16	A"	1301	1246	0.04
17	A"	1204	1153	0.70
18	A"	1056	1012	2.87
19	A"	809	775	0.03
20	A"	224	215	111.90
21	A"	128	122	16.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.980	-0.553	0.000
C2	0.000	0.607	0.000
Cl3	-1.697	-0.003	0.000
O4	2.271	0.037	0.000
H5	0.805	-1.180	0.894
H6	0.805	-1.180	-0.894
H7	0.131	1.228	0.895
H8	0.131	1.228	-0.895
H9	2.919	-0.678	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5187	2.7327	1.4192	1.1057	1.1057	2.1665	2.1665	1.9430
C2	1.5187		1.8029	2.3414	2.1543	2.1543	1.0971	1.0971	3.1898
Cl3	2.7327	1.8029		3.9677	2.9058	2.9058	2.3783	2.3783	4.6649
O4	1.4192	2.3414	3.9677		2.1042	2.1042	2.6075	2.6075	0.9657
H5	1.1057	2.1543	2.9058	2.1042		1.7877	2.5005	3.0745	2.3490
H6	1.1057	2.1543	2.9058	2.1042	1.7877		3.0745	2.5005	2.3490
H7	2.1665	1.0971	2.3783	2.6075	2.5005	3.0745		1.7901	3.4944
H8	2.1665	1.0971	2.3783	2.6075	3.0745	2.5005	1.7901		3.4944
H9	1.9430	3.1898	4.6649	0.9657	2.3490	2.3490	3.4944	3.4944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.417	C1	C2	H7	110.805
C1	C2	H8	110.805	C1	O4	H9	107.594
C2	C1	O4	105.635	C2	C1	H5	109.331
C2	C1	H6	109.331	Cl3	C2	H7	107.689
Cl3	C2	H8	107.689	O4	C1	H5	112.303
O4	C1	H6	112.303	H5	C1	H6	107.882
H7	C2	H8	109.330

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

using model chemistry: B2PLYP/cc-pVDZ

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	0.142
2	C	-0.066
3	Cl	-0.146
4	O	-0.284
5	H	0.024
6	H	0.024
7	H	0.077
8	H	0.077
9	H	0.151

	x	y	z	Total
	1.825	-0.969	0.000	2.066
CHELPG
AIM
ESP

	x	y	z
x	6.932	0.180	0.000
y	0.180	4.707	0.000
z	0.000	0.000	4.087

<r²>	138.737
(<r²>)^1/2	11.779

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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