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	hartrees
Energy at 0K	-44.185570
Energy at 298.15K	-44.191609
HF Energy	-44.185570
Nuclear repulsion energy	69.228398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4044	3690	34.92
2	A'	3280	2993	18.35
3	A'	3191	2912	40.50
4	A'	1669	1523	1.81
5	A'	1623	1481	7.70
6	A'	1570	1432	1.94
7	A'	1414	1290	14.34
8	A'	1305	1191	65.23
9	A'	1137	1038	136.19
10	A'	1091	996	1.90
11	A'	748	683	137.75
12	A'	393	359	1.06
13	A'	259	237	17.05
14	A"	3376	3081	13.40
15	A"	3254	2969	48.39
16	A"	1415	1291	0.14
17	A"	1300	1186	2.85
18	A"	1150	1049	2.31
19	A"	876	799	0.02
20	A"	256	233	227.23
21	A"	125	114	20.93

Atom	x (Å)	y (Å)	z (Å)
C1	1.010	-0.515	0.000
C2	0.000	0.625	0.000
Cl3	-1.730	-0.086	0.000
O4	2.299	0.134	0.000
H5	0.888	-1.132	0.884
H6	0.888	-1.132	-0.884
H7	0.075	1.229	0.888
H8	0.075	1.229	-0.888
H9	3.035	-0.471	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5234	2.7740	1.4433	1.0848	1.0848	2.1689	2.1689	2.0252
C2	1.5234		1.8708	2.3512	2.1582	2.1582	1.0763	1.0763	3.2267
Cl3	2.7740	1.8708		4.0357	2.9551	2.9551	2.4037	2.4037	4.7808
O4	1.4433	2.3512	4.0357		2.0917	2.0917	2.6332	2.6332	0.9523
H5	1.0848	2.1582	2.9551	2.0917		1.7680	2.4969	3.0617	2.4139
H6	1.0848	2.1582	2.9551	2.0917	1.7680		3.0617	2.4969	2.4139
H7	2.1689	1.0763	2.4037	2.6332	2.4969	3.0617		1.7757	3.5266
H8	2.1689	1.0763	2.4037	2.6332	3.0617	2.4969	1.7757		3.5266
H9	2.0252	3.2267	4.7808	0.9523	2.4139	2.4139	3.5266	3.5266

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.197	C1	C2	H7	111.932
C1	C2	H8	111.932	C1	O4	H9	113.844
C2	C1	O4	104.811	C2	C1	H5	110.548
C2	C1	H6	110.548	Cl3	C2	H7	106.134
Cl3	C2	H8	106.134	O4	C1	H5	110.866
O4	C1	H6	110.866	H5	C1	H6	109.155
H7	C2	H8	111.156

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

using model chemistry: HF/CEP-121G

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	0.005
2	C	-0.363
3	Cl	-0.112
4	O	-0.617
5	H	0.144
6	H	0.144
7	H	0.207
8	H	0.207
9	H	0.386

	x	y	z	Total
	2.501	-1.195	0.000	2.772
CHELPG
AIM
ESP

	x	y	z
x	7.117	0.596	0.000
y	0.596	4.335	0.000
z	0.000	0.000	3.722

<r²>	98.983
(<r²>)^1/2	9.949

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

using model chemistry: HF/CEP-121G

States and conformations

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