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	hartrees
Energy at 0K	-613.085214
Energy at 298.15K	-613.091279
HF Energy	-613.085214
Nuclear repulsion energy	159.995570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4170	3772	79.90
2	A'	3249	2939	19.46
3	A'	3165	2863	38.75
4	A'	1653	1495	2.57
5	A'	1622	1467	7.03
6	A'	1581	1430	2.81
7	A'	1415	1280	3.16
8	A'	1324	1198	80.26
9	A'	1178	1065	109.41
10	A'	1087	983	7.24
11	A'	815	737	96.22
12	A'	416	376	1.23
13	A'	269	243	10.05
14	A"	3311	2995	8.72
15	A"	3199	2894	36.36
16	A"	1417	1282	0.00
17	A"	1316	1191	1.93
18	A"	1152	1042	1.79
19	A"	857	775	0.01
20	A"	233	211	125.80
21	A"	138	125	16.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.973	-0.547	0.000
C2	0.000	0.612	0.000
Cl3	-1.686	0.004	0.000
O4	2.257	0.012	0.000
H5	0.810	-1.161	0.879
H6	0.810	-1.161	-0.879
H7	0.120	1.220	0.880
H8	0.120	1.220	-0.880
H9	2.910	-0.663	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5132	2.7149	1.4003	1.0844	1.0844	2.1502	2.1502	1.9409
C2	1.5132		1.7922	2.3350	2.1382	2.1382	1.0765	1.0765	3.1773
Cl3	2.7149	1.7922		3.9423	2.8910	2.8910	2.3488	2.3488	4.6440
O4	1.4003	2.3350	3.9423		2.0591	2.0591	2.6072	2.6072	0.9396
H5	1.0844	2.1382	2.8910	2.0591		1.7583	2.4786	3.0395	2.3303
H6	1.0844	2.1382	2.8910	2.0591	1.7583		3.0395	2.4786	2.3303
H7	2.1502	1.0765	2.3488	2.6072	2.4786	3.0395		1.7604	3.4790
H8	2.1502	1.0765	2.3488	2.6072	3.0395	2.4786	1.7604		3.4790
H9	1.9409	3.1773	4.6440	0.9396	2.3303	2.3303	3.4790	3.4790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.154	C1	C2	H7	111.143
C1	C2	H8	111.143	C1	O4	H9	110.545
C2	C1	O4	106.475	C2	C1	H5	109.703
C2	C1	H6	109.703	Cl3	C2	H7	107.274
Cl3	C2	H8	107.274	O4	C1	H5	111.303
O4	C1	H6	111.303	H5	C1	H6	108.338
H7	C2	H8	109.703

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

using model chemistry: HF/daug-cc-pVTZ

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	-0.364
2	C	-0.310
3	Cl	-0.582
4	O	-0.940
5	H	0.585
6	H	0.585
7	H	0.437
8	H	0.437
9	H	0.152

	x	y	z	Total
	1.881	-0.986	0.000	2.123
CHELPG
AIM
ESP

	x	y	z
x	7.934	0.139	0.000
y	0.139	5.884	0.000
z	0.000	0.000	5.445

<r²>	137.521
(<r²>)^1/2	11.727

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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