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	hartrees
Energy at 0K	-614.221102
Energy at 298.15K	-614.226969
HF Energy	-614.221102
Nuclear repulsion energy	156.783844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3719	3555	12.64
2	A'	3167	3027	8.65
3	A'	3054	2919	29.64
4	A'	1571	1501	2.67
5	A'	1531	1464	6.91
6	A'	1472	1407	0.97
7	A'	1321	1263	0.90
8	A'	1254	1199	40.13
9	A'	1059	1012	7.24
10	A'	1043	997	95.10
11	A'	738	705	83.90
12	A'	381	364	2.40
13	A'	244	234	14.18
14	A"	3249	3106	4.90
15	A"	3106	2969	41.21
16	A"	1330	1271	0.24
17	A"	1213	1160	0.75
18	A"	1071	1024	2.32
19	A"	830	794	0.72
20	A"	233	223	185.52
21	A"	120	114	21.17

Atom	x (Å)	y (Å)	z (Å)
C1	1.006	-0.510	0.000
C2	0.000	0.618	0.000
Cl3	-1.722	-0.090	0.000
O4	2.290	0.150	0.000
H5	0.869	-1.137	0.891
H6	0.869	-1.137	-0.891
H7	0.086	1.232	0.894
H8	0.086	1.232	-0.894
H9	3.015	-0.500	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5110	2.7599	1.4436	1.0976	1.0976	2.1636	2.1636	2.0088
C2	1.5110		1.8619	2.3369	2.1507	2.1507	1.0885	1.0885	3.2150
Cl3	2.7599	1.8619		4.0189	2.9326	2.9326	2.4122	2.4122	4.7543
O4	1.4436	2.3369	4.0189		2.1138	2.1138	2.6127	2.6127	0.9736
H5	1.0976	2.1507	2.9326	2.1138		1.7813	2.4948	3.0676	2.4091
H6	1.0976	2.1507	2.9326	2.1138	1.7813		3.0676	2.4948	2.4091
H7	2.1636	1.0885	2.4122	2.6127	2.4948	3.0676		1.7885	3.5179
H8	2.1636	1.0885	2.4122	2.6127	3.0676	2.4948	1.7885		3.5179
H9	2.0088	3.2150	4.7543	0.9736	2.4091	2.4091	3.5179	3.5179

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.382	C1	C2	H7	111.638
C1	C2	H8	111.638	C1	O4	H9	110.915
C2	C1	O4	104.521	C2	C1	H5	110.056
C2	C1	H6	110.056	Cl3	C2	H7	106.733
Cl3	C2	H8	106.733	O4	C1	H5	111.845
O4	C1	H6	111.845	H5	C1	H6	108.479
H7	C2	H8	110.472

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

using model chemistry: PBE1PBE/6-31G

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	-0.065
2	C	-0.489
3	Cl	-0.043
4	O	-0.635
5	H	0.181
6	H	0.181
7	H	0.242
8	H	0.242
9	H	0.386

	x	y	z	Total
	2.249	-1.127	0.000	2.515
CHELPG
AIM
ESP

	x	y	z
x	6.929	0.466	0.000
y	0.466	4.213	0.000
z	0.000	0.000	3.577

<r²>	141.861
(<r²>)^1/2	11.911

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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