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	hartrees
Energy at 0K	-614.721838
Energy at 298.15K	-614.727680
HF Energy	-614.721838
Nuclear repulsion energy	158.233822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3821	3681	37.86
2	A'	3104	2990	14.98
3	A'	3008	2898	37.22
4	A'	1529	1473	2.29
5	A'	1499	1444	4.02
6	A'	1454	1401	0.74
7	A'	1307	1259	1.95
8	A'	1232	1187	53.11
9	A'	1045	1007	92.52
10	A'	1017	980	14.91
11	A'	750	723	73.96
12	A'	384	370	1.96
13	A'	248	239	10.69
14	A"	3167	3051	7.20
15	A"	3045	2934	35.11
16	A"	1309	1261	0.13
17	A"	1210	1166	0.49
18	A"	1060	1021	2.34
19	A"	812	782	0.04
20	A"	205	198	124.55
21	A"	123	118	22.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.983	-0.541	0.000
C2	0.000	0.613	0.000
Cl3	-1.704	-0.018	0.000
O4	2.282	0.050	0.000
H5	0.823	-1.161	0.889
H6	0.823	-1.161	-0.889
H7	0.114	1.227	0.889
H8	0.114	1.227	-0.889
H9	2.942	-0.651	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5160	2.7379	1.4268	1.0953	1.0953	2.1612	2.1612	1.9621
C2	1.5160		1.8176	2.3507	2.1480	2.1480	1.0865	1.0865	3.2025
Cl3	2.7379	1.8176		3.9871	2.9127	2.9127	2.3766	2.3766	4.6895
O4	1.4268	2.3507	3.9871		2.0935	2.0935	2.6226	2.6226	0.9630
H5	1.0953	2.1480	2.9127	2.0935		1.7773	2.4908	3.0602	2.3534
H6	1.0953	2.1480	2.9127	2.0935	1.7773		3.0602	2.4908	2.3534
H7	2.1612	1.0865	2.3766	2.6226	2.4908	3.0602		1.7784	3.5098
H8	2.1612	1.0865	2.3766	2.6226	3.0602	2.4908	1.7784		3.5098
H9	1.9621	3.2025	4.6895	0.9630	2.3534	2.3534	3.5098	3.5098

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.103	C1	C2	H7	111.221
C1	C2	H8	111.221	C1	O4	H9	108.828
C2	C1	O4	105.995	C2	C1	H5	109.642
C2	C1	H6	109.642	Cl3	C2	H7	107.137
Cl3	C2	H8	107.137	O4	C1	H5	111.540
O4	C1	H6	111.540	H5	C1	H6	108.452
H7	C2	H8	109.857

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

using model chemistry: B3LYPultrafine/TZVP

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	-0.105
2	C	-0.172
3	Cl	-0.143
4	O	-0.392
5	H	0.113
6	H	0.113
7	H	0.156
8	H	0.156
9	H	0.275

	x	y	z	Total
	1.768	-1.079	0.000	2.071
CHELPG
AIM
ESP

	x	y	z
x	7.564	0.216	0.000
y	0.216	5.189	0.000
z	0.000	0.000	4.690

<r²>	139.969
(<r²>)^1/2	11.831

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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