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	hartrees
Energy at 0K	-614.325582
Energy at 298.15K	-614.331431
HF Energy	-614.126196
Nuclear repulsion energy	158.739436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3866	3682	42.78
2	A'	3146	2996	14.62
3	A'	3063	2917	37.39
4	A'	1553	1479	2.01
5	A'	1520	1448	4.67
6	A'	1464	1395	1.93
7	A'	1325	1262	4.23
8	A'	1236	1177	50.89
9	A'	1069	1018	102.91
10	A'	1034	985	8.82
11	A'	779	742	73.78
12	A'	393	374	2.44
13	A'	251	239	11.02
14	A"	3216	3063	5.53
15	A"	3112	2964	31.36
16	A"	1319	1257	0.04
17	A"	1221	1163	0.40
18	A"	1084	1032	2.58
19	A"	814	775	0.03
20	A"	196	186	121.33
21	A"	120	114	35.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.970	-0.557	0.000
C2	0.000	0.610	0.000
Cl3	-1.696	0.004	0.000
O4	2.274	0.025	0.000
H5	0.808	-1.175	0.890
H6	0.808	-1.175	-0.890
H7	0.133	1.222	0.889
H8	0.133	1.222	-0.889
H9	2.934	-0.678	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5173	2.7239	1.4276	1.0948	1.0948	2.1578	2.1578	1.9677
C2	1.5173		1.8003	2.3476	2.1514	2.1514	1.0877	1.0877	3.2040
Cl3	2.7239	1.8003		3.9691	2.9071	2.9071	2.3699	2.3699	4.6794
O4	1.4276	2.3476	3.9691		2.0918	2.0918	2.6088	2.6088	0.9642
H5	1.0948	2.1514	2.9071	2.0918		1.7790	2.4899	3.0600	2.3569
H6	1.0948	2.1514	2.9071	2.0918	1.7790		3.0600	2.4899	2.3569
H7	2.1578	1.0877	2.3699	2.6088	2.4899	3.0600		1.7782	3.4994
H8	2.1578	1.0877	2.3699	2.6088	3.0600	2.4899	1.7782		3.4994
H9	1.9677	3.2040	4.6794	0.9642	2.3569	2.3569	3.4994	3.4994

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.089	C1	C2	H7	110.780
C1	C2	H8	110.780	C1	O4	H9	109.171
C2	C1	O4	105.683	C2	C1	H5	109.845
C2	C1	H6	109.845	Cl3	C2	H7	107.719
Cl3	C2	H8	107.719	O4	C1	H5	111.376
O4	C1	H6	111.376	H5	C1	H6	108.685
H7	C2	H8	109.655

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

using model chemistry: B2PLYP/6-31+G**

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	-0.073
2	C	-0.354
3	Cl	-0.049
4	O	-0.554
5	H	0.141
6	H	0.141
7	H	0.197
8	H	0.197
9	H	0.354

	x	y	z	Total
	1.685	-1.165	0.000	2.048
CHELPG
AIM
ESP

	x	y	z
x	7.535	0.248	0.000
y	0.248	5.333	0.000
z	0.000	0.000	4.878

<r²>	139.294
(<r²>)^1/2	11.802

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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