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	hartrees
Energy at 0K	-614.539635
Energy at 298.15K	-614.545477
HF Energy	-614.539635
Nuclear repulsion energy	159.361810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3874	3724	36.61
2	A'	3102	2983	14.47
3	A'	2998	2883	37.23
4	A'	1521	1462	2.35
5	A'	1485	1427	4.23
6	A'	1455	1399	3.43
7	A'	1293	1243	2.71
8	A'	1231	1184	45.64
9	A'	1097	1054	85.88
10	A'	1028	988	17.21
11	A'	785	755	64.70
12	A'	390	375	1.96
13	A'	244	235	8.42
14	A"	3170	3048	6.35
15	A"	3039	2922	39.39
16	A"	1295	1245	0.05
17	A"	1203	1156	0.83
18	A"	1054	1014	2.41
19	A"	794	764	0.15
20	A"	205	198	109.39
21	A"	121	116	15.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.970	-0.558	0.000
C2	0.000	0.610	0.000
Cl3	-1.687	0.015	0.000
O4	2.264	0.007	0.000
H5	0.788	-1.180	0.889
H6	0.788	-1.180	-0.889
H7	0.133	1.227	0.890
H8	0.133	1.227	-0.890
H9	2.902	-0.710	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5177	2.7181	1.4116	1.1002	1.1002	2.1624	2.1624	1.9379
C2	1.5177		1.7888	2.3428	2.1482	2.1482	1.0908	1.0908	3.1880
Cl3	2.7181	1.7888		3.9510	2.8886	2.8886	2.3607	2.3607	4.6459
O4	1.4116	2.3428	3.9510		2.0922	2.0922	2.6116	2.6116	0.9598
H5	1.1002	2.1482	2.8886	2.0922		1.7770	2.4947	3.0635	2.3408
H6	1.1002	2.1482	2.8886	2.0922	1.7770		3.0635	2.4947	2.3408
H7	2.1624	1.0908	2.3607	2.6116	2.4947	3.0635		1.7791	3.4943
H8	2.1624	1.0908	2.3607	2.6116	3.0635	2.4947	1.7791		3.4943
H9	1.9379	3.1880	4.6459	0.9598	2.3408	2.3408	3.4943	3.4943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.314	C1	C2	H7	110.923
C1	C2	H8	110.923	C1	O4	H9	108.096
C2	C1	O4	106.165	C2	C1	H5	109.241
C2	C1	H6	109.241	Cl3	C2	H7	107.650
Cl3	C2	H8	107.650	O4	C1	H5	112.213
O4	C1	H6	112.213	H5	C1	H6	107.717
H7	C2	H8	109.267

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.090
2	C	-0.229
3	Cl	-0.168
4	O	-0.448
5	H	0.130
6	H	0.130
7	H	0.181
8	H	0.181
9	H	0.311

	x	y	z	Total
	1.860	-0.906	0.000	2.069
CHELPG
AIM
ESP

	x	y	z
x	7.267	0.065	0.000
y	0.065	5.062	0.000
z	0.000	0.000	4.612

<r²>	137.435
(<r²>)^1/2	11.723

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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