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	hartrees
Energy at 0K	-614.606009
Energy at 298.15K	-614.612076
HF Energy	-614.606009
Nuclear repulsion energy	159.472585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3929	3929	54.99
2	A'	3108	3108	12.05
3	A'	3033	3033	29.38
4	A'	1531	1531	1.89
5	A'	1496	1496	5.08
6	A'	1463	1463	0.95
7	A'	1314	1314	0.47
8	A'	1246	1246	63.27
9	A'	1124	1124	88.32
10	A'	1048	1048	14.80
11	A'	804	804	73.58
12	A'	399	399	2.37
13	A'	252	252	9.49
14	A"	3176	3176	4.47
15	A"	3078	3078	29.99
16	A"	1311	1311	0.08
17	A"	1214	1214	0.61
18	A"	1065	1065	5.36
19	A"	801	801	0.08
20	A"	331	331	136.55
21	A"	127	127	10.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.971	-0.555	0.000
C2	0.000	0.608	0.000
Cl3	-1.687	0.002	0.000
O4	2.259	0.028	0.000
H5	0.799	-1.171	0.890
H6	0.799	-1.171	-0.890
H7	0.132	1.219	0.890
H8	0.132	1.219	-0.890
H9	2.912	-0.674	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5147	2.7155	1.4137	1.0961	1.0961	2.1543	2.1543	1.9448
C2	1.5147		1.7923	2.3323	2.1437	2.1437	1.0874	1.0874	3.1819
Cl3	2.7155	1.7923		3.9460	2.8893	2.8893	2.3621	2.3621	4.6485
O4	1.4137	2.3323	3.9460		2.0884	2.0884	2.5951	2.5951	0.9590
H5	1.0961	2.1437	2.8893	2.0884		1.7795	2.4813	3.0536	2.3461
H6	1.0961	2.1437	2.8893	2.0884	1.7795		3.0536	2.4813	2.3461
H7	2.1543	1.0874	2.3621	2.5951	2.4813	3.0536		1.7800	3.4792
H8	2.1543	1.0874	2.3621	2.5951	3.0536	2.4813	1.7800		3.4792
H9	1.9448	3.1819	4.6485	0.9590	2.3461	2.3461	3.4792	3.4792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.117	C1	C2	H7	110.692
C1	C2	H8	110.692	C1	O4	H9	108.584
C2	C1	O4	105.528	C2	C1	H5	109.340
C2	C1	H6	109.340	Cl3	C2	H7	107.696
Cl3	C2	H8	107.696	O4	C1	H5	112.013
O4	C1	H6	112.013	H5	C1	H6	108.534
H7	C2	H8	109.854

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

using model chemistry: M06-2X/6-311G**

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	-0.052
2	C	-0.371
3	Cl	-0.099
4	O	-0.425
5	H	0.140
6	H	0.140
7	H	0.201
8	H	0.201
9	H	0.266

	x	y	z	Total
	1.961	-1.075	0.000	2.236
CHELPG
AIM
ESP

	x	y	z
x	7.324	0.212	0.000
y	0.212	4.800	0.000
z	0.000	0.000	4.111

<r²>	137.794
(<r²>)^1/2	11.739

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

using model chemistry: M06-2X/6-311G**

States and conformations

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