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	hartrees
Energy at 0K	-613.051219
Energy at 298.15K	-613.057339
HF Energy	-613.051219
Nuclear repulsion energy	159.812510

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4187	3804	74.26
2	A'	3262	2963	22.74
3	A'	3169	2879	42.25
4	A'	1656	1505	1.54
5	A'	1624	1475	8.15
6	A'	1590	1445	1.84
7	A'	1427	1296	1.74
8	A'	1336	1214	101.40
9	A'	1188	1079	97.46
10	A'	1095	995	8.49
11	A'	815	741	108.89
12	A'	416	378	1.19
13	A'	270	245	10.90
14	A"	3327	3023	13.70
15	A"	3208	2914	50.68
16	A"	1422	1292	0.41
17	A"	1320	1200	1.86
18	A"	1159	1053	5.09
19	A"	864	785	0.01
20	A"	253	230	145.63
21	A"	142	129	14.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.980	-0.547	0.000
C2	0.000	0.608	0.000
Cl3	-1.689	-0.003	0.000
O4	2.256	0.028	0.000
H5	0.820	-1.162	0.881
H6	0.820	-1.162	-0.881
H7	0.120	1.216	0.882
H8	0.120	1.216	-0.882
H9	2.911	-0.647	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5143	2.7238	1.4002	1.0866	1.0866	2.1507	2.1507	1.9335
C2	1.5143		1.7963	2.3297	2.1404	2.1404	1.0781	1.0781	3.1695
Cl3	2.7238	1.7963		3.9458	2.9010	2.9010	2.3527	2.3527	4.6447
O4	1.4002	2.3297	3.9458		2.0632	2.0632	2.5992	2.5992	0.9400
H5	1.0866	2.1404	2.9010	2.0632		1.7624	2.4791	3.0423	2.3267
H6	1.0866	2.1404	2.9010	2.0632	1.7624		3.0423	2.4791	2.3267
H7	2.1507	1.0781	2.3527	2.5992	2.4791	3.0423		1.7642	3.4697
H8	2.1507	1.0781	2.3527	2.5992	3.0423	2.4791	1.7642		3.4697
H9	1.9335	3.1695	4.6447	0.9400	2.3267	2.3267	3.4697	3.4697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.438	C1	C2	H7	111.005
C1	C2	H8	111.005	C1	O4	H9	109.865
C2	C1	O4	106.071	C2	C1	H5	109.670
C2	C1	H6	109.670	Cl3	C2	H7	107.218
Cl3	C2	H8	107.218	O4	C1	H5	111.510
O4	C1	H6	111.510	H5	C1	H6	108.384
H7	C2	H8	109.814

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

using model chemistry: HF/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	0.116
2	C	-0.220
3	Cl	-0.165
4	O	-0.478
5	H	0.090
6	H	0.090
7	H	0.155
8	H	0.155
9	H	0.257

	x	y	z	Total
	2.116	-1.066	0.000	2.370
CHELPG
AIM
ESP

	x	y	z
x	6.893	0.277	0.000
y	0.277	4.518	0.000
z	0.000	0.000	3.938

<r²>	137.872
(<r²>)^1/2	11.742

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

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

States and conformations

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