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	hartrees
Energy at 0K	-607.479167
Energy at 298.15K	-607.484677
HF Energy	-607.479167
Nuclear repulsion energy	152.811183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3496	3235	42.07
2	A'	3239	2997	0.66
3	A'	3117	2884	11.94
4	A'	1625	1504	0.80
5	A'	1579	1461	1.79
6	A'	1539	1424	3.93
7	A'	1365	1263	0.04
8	A'	1275	1179	29.55
9	A'	1063	983	5.29
10	A'	1010	934	3.42
11	A'	806	746	35.08
12	A'	357	330	0.44
13	A'	227	210	7.96
14	A"	3361	3109	0.64
15	A"	3211	2971	17.58
16	A"	1318	1219	0.08
17	A"	1181	1093	2.55
18	A"	1057	978	0.12
19	A"	801	741	0.43
20	A"	251	232	64.38
21	A"	87	80	8.57

Atom	x (Å)	y (Å)	z (Å)
C1	1.014	-0.575	0.000
C2	0.000	0.631	0.000
Cl3	-1.761	0.003	0.000
O4	2.373	0.041	0.000
H5	0.825	-1.212	0.908
H6	0.825	-1.212	-0.908
H7	0.122	1.260	0.911
H8	0.122	1.260	-0.911
H9	2.966	-0.819	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5763	2.8346	1.4923	1.1245	1.1245	2.2348	2.2348	1.9666
C2	1.5763		1.8693	2.4456	2.2137	2.2137	1.1134	1.1134	3.3014
Cl3	2.8346	1.8693		4.1342	2.9975	2.9975	2.4403	2.4403	4.7974
O4	1.4923	2.4456	4.1342		2.1888	2.1888	2.7171	2.7171	1.0445
H5	1.1245	2.2137	2.9975	2.1888		1.8153	2.5698	3.1480	2.3582
H6	1.1245	2.2137	2.9975	2.1888	1.8153		3.1480	2.5698	2.3582
H7	2.2348	1.1134	2.4403	2.7171	2.5698	3.1480		1.8211	3.6385
H8	2.2348	1.1134	2.4403	2.7171	3.1480	2.5698	1.8211		3.6385
H9	1.9666	3.3014	4.7974	1.0445	2.3582	2.3582	3.6385	3.6385

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.418	C1	C2	H7	111.209
C1	C2	H8	111.209	C1	O4	H9	100.155
C2	C1	O4	105.650	C2	C1	H5	108.950
C2	C1	H6	108.950	Cl3	C2	H7	107.055
Cl3	C2	H8	107.055	O4	C1	H5	112.774
O4	C1	H6	112.774	H5	C1	H6	107.639
H7	C2	H8	109.724

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

using model chemistry: BLYP/STO-3G

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	-0.051
2	C	-0.098
3	Cl	-0.159
4	O	-0.218
5	H	0.074
6	H	0.074
7	H	0.107
8	H	0.107
9	H	0.163

	x	y	z	Total
	2.018	-0.655	0.000	2.122
CHELPG
AIM
ESP

	x	y	z
x	4.586	0.157	0.000
y	0.157	2.262	0.000
z	0.000	0.000	1.728

<r²>	146.883
(<r²>)^1/2	12.120

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

using model chemistry: BLYP/STO-3G

States and conformations

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