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	hartrees
Energy at 0K	-614.349359
Energy at 298.15K	-614.355248
HF Energy	-614.349359
Nuclear repulsion energy	159.338257

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3853	3706	44.52
2	A'	3111	2992	15.06
3	A'	3006	2892	41.05
4	A'	1503	1446	2.11
5	A'	1474	1417	5.29
6	A'	1448	1393	1.10
7	A'	1289	1240	6.49
8	A'	1228	1181	45.92
9	A'	1114	1071	91.63
10	A'	1046	1006	15.72
11	A'	790	760	66.88
12	A'	393	378	1.90
13	A'	246	237	9.04
14	A"	3182	3061	7.08
15	A"	3050	2934	45.23
16	A"	1290	1241	0.05
17	A"	1194	1149	0.60
18	A"	1046	1006	2.97
19	A"	801	771	0.19
20	A"	219	211	113.48
21	A"	125	120	16.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.974	-0.554	0.000
C2	0.000	0.604	0.000
Cl3	-1.687	0.007	0.000
O4	2.260	0.023	0.000
H5	0.792	-1.182	0.893
H6	0.792	-1.182	-0.893
H7	0.135	1.227	0.894
H8	0.135	1.227	-0.894
H9	2.906	-0.693	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5132	2.7194	1.4095	1.1070	1.1070	2.1623	2.1623	1.9369
C2	1.5132		1.7899	2.3335	2.1482	2.1482	1.0979	1.0979	3.1821
Cl3	2.7194	1.7899		3.9471	2.8906	2.8906	2.3680	2.3680	4.6458
O4	1.4095	2.3335	3.9471		2.0987	2.0987	2.6012	2.6012	0.9640
H5	1.1070	2.1482	2.8906	2.0987		1.7868	2.4967	3.0707	2.3465
H6	1.1070	2.1482	2.8906	2.0987	1.7868		3.0707	2.4967	2.3465
H7	2.1623	1.0979	2.3680	2.6012	2.4967	3.0707		1.7885	3.4877
H8	2.1623	1.0979	2.3680	2.6012	3.0707	2.4967	1.7885		3.4877
H9	1.9369	3.1821	4.6458	0.9640	2.3465	2.3465	3.4877	3.4877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.553	C1	C2	H7	110.805
C1	C2	H8	110.805	C1	O4	H9	107.908
C2	C1	O4	105.903	C2	C1	H5	109.160
C2	C1	H6	109.160	Cl3	C2	H7	107.752
Cl3	C2	H8	107.752	O4	C1	H5	112.466
O4	C1	H6	112.466	H5	C1	H6	107.618
H7	C2	H8	109.068

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

using model chemistry: HSEh1PBE/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	0.104
2	C	-0.113
3	Cl	-0.141
4	O	-0.275
5	H	0.040
6	H	0.040
7	H	0.096
8	H	0.096
9	H	0.153

	x	y	z	Total
	1.865	-0.961	0.000	2.098
CHELPG
AIM
ESP

	x	y	z
x	6.910	0.146	0.000
y	0.146	4.750	0.000
z	0.000	0.000	4.118

<r²>	137.408
(<r²>)^1/2	11.722

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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