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	hartrees
Energy at 0K	-614.600797
Energy at 298.15K	-614.606492
HF Energy	-614.600797
Nuclear repulsion energy	156.385335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3680	3673	29.41
2	A'	3022	3017	14.42
3	A'	2938	2932	35.96
4	A'	1457	1454	1.85
5	A'	1427	1424	2.97
6	A'	1375	1372	2.74
7	A'	1239	1236	2.58
8	A'	1184	1181	36.24
9	A'	984	982	7.36
10	A'	975	973	95.93
11	A'	710	708	66.54
12	A'	367	367	1.56
13	A'	239	239	9.13
14	A"	3090	3084	6.06
15	A"	2980	2974	27.79
16	A"	1246	1243	0.13
17	A"	1147	1145	0.12
18	A"	1006	1005	1.25
19	A"	773	771	0.22
20	A"	201	200	92.90
21	A"	104	103	22.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.991	-0.546	0.000
C2	0.000	0.621	0.000
Cl3	-1.723	-0.026	0.000
O4	2.308	0.063	0.000
H5	0.840	-1.172	0.902
H6	0.840	-1.172	-0.902
H7	0.108	1.241	0.903
H8	0.108	1.241	-0.903
H9	2.974	-0.649	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5305	2.7632	1.4506	1.1083	1.1083	2.1879	2.1879	1.9858
C2	1.5305		1.8399	2.3748	2.1749	2.1749	1.1009	1.1009	3.2339
Cl3	2.7632	1.8399		4.0318	2.9481	2.9481	2.4023	2.4023	4.7381
O4	1.4506	2.3748	4.0318		2.1198	2.1198	2.6543	2.6543	0.9744
H5	1.1083	2.1749	2.9481	2.1198		1.8038	2.5210	3.1005	2.3757
H6	1.1083	2.1749	2.9481	2.1198	1.8038		3.1005	2.5210	2.3757
H7	2.1879	1.1009	2.4023	2.6543	2.5210	3.1005		1.8061	3.5500
H8	2.1879	1.1009	2.4023	2.6543	3.1005	2.5210	1.8061		3.5500
H9	1.9858	3.2339	4.7381	0.9744	2.3757	2.3757	3.5500	3.5500

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.798	C1	C2	H7	111.456
C1	C2	H8	111.456	C1	O4	H9	108.342
C2	C1	O4	105.582	C2	C1	H5	109.984
C2	C1	H6	109.984	Cl3	C2	H7	106.843
Cl3	C2	H8	106.843	O4	C1	H5	111.163
O4	C1	H6	111.163	H5	C1	H6	108.929
H7	C2	H8	110.233

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

using model chemistry: BLYP/aug-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	1.273
2	C	0.466
3	Cl	-0.071
4	O	-0.381
5	H	-0.406
6	H	-0.406
7	H	-0.268
8	H	-0.268
9	H	0.063

	x	y	z	Total
	1.675	-0.922	0.000	1.912
CHELPG
AIM
ESP

	x	y	z
x	9.276	0.137	0.000
y	0.137	6.680	0.000
z	0.000	0.000	6.111

<r²>	143.059
(<r²>)^1/2	11.961

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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