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	hartrees
Energy at 0K	-614.709073
Energy at 298.15K	-614.714937
HF Energy	-614.709073
Nuclear repulsion energy	158.342010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3844	3716	37.24
2	A'	3099	2996	17.05
3	A'	2995	2896	39.10
4	A'	1528	1478	1.61
5	A'	1495	1445	3.75
6	A'	1458	1409	1.30
7	A'	1309	1266	0.19
8	A'	1239	1198	60.20
9	A'	1060	1025	81.77
10	A'	1020	986	19.93
11	A'	752	727	77.37
12	A'	384	371	1.63
13	A'	248	239	9.85
14	A"	3161	3056	9.21
15	A"	3032	2932	41.36
16	A"	1306	1263	0.04
17	A"	1208	1168	0.36
18	A"	1063	1027	4.97
19	A"	810	783	0.24
20	A"	217	209	123.08
21	A"	124	120	15.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.987	-0.548	0.000
C2	0.000	0.606	0.000
Cl3	-1.704	-0.013	0.000
O4	2.278	0.052	0.000
H5	0.825	-1.169	0.890
H6	0.825	-1.169	-0.890
H7	0.119	1.220	0.890
H8	0.119	1.220	-0.890
H9	2.936	-0.648	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5188	2.7436	1.4235	1.0972	1.0972	2.1616	2.1616	1.9515
C2	1.5188		1.8131	2.3440	2.1508	2.1508	1.0877	1.0877	3.1928
Cl3	2.7436	1.8131		3.9821	2.9198	2.9198	2.3742	2.3742	4.6831
O4	1.4235	2.3440	3.9821		2.0961	2.0961	2.6107	2.6107	0.9615
H5	1.0972	2.1508	2.9198	2.0961		1.7796	2.4919	3.0622	2.3490
H6	1.0972	2.1508	2.9198	2.0961	1.7796		3.0622	2.4919	2.3490
H7	2.1616	1.0877	2.3742	2.6107	2.4919	3.0622		1.7798	3.4956
H8	2.1616	1.0877	2.3742	2.6107	3.0622	2.4919	1.7798		3.4956
H9	1.9515	3.1928	4.6831	0.9615	2.3490	2.3490	3.4956	3.4956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.551	C1	C2	H7	110.979
C1	C2	H8	110.979	C1	O4	H9	108.256
C2	C1	O4	105.582	C2	C1	H5	109.548
C2	C1	H6	109.548	Cl3	C2	H7	107.199
Cl3	C2	H8	107.199	O4	C1	H5	111.869
O4	C1	H6	111.869	H5	C1	H6	108.378
H7	C2	H8	109.792

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

using model chemistry: B3LYP/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	0.004
2	C	-0.295
3	Cl	-0.124
4	O	-0.403
5	H	0.112
6	H	0.112
7	H	0.173
8	H	0.173
9	H	0.247

	x	y	z	Total
	2.005	-1.022	0.000	2.250
CHELPG
AIM
ESP

	x	y	z
x	7.471	0.218	0.000
y	0.218	4.884	0.000
z	0.000	0.000	4.192

<r²>	139.831
(<r²>)^1/2	11.825

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

using model chemistry: B3LYP/6-311G**

States and conformations

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