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	hartrees
Energy at 0K	-611.576506
Energy at 298.15K	-611.582316
HF Energy	-611.576506
Nuclear repulsion energy	155.274875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3482	3359	0.42
2	A'	3155	3045	6.44
3	A'	3025	2919	27.60
4	A'	1591	1535	2.07
5	A'	1538	1484	6.02
6	A'	1470	1419	1.29
7	A'	1301	1255	0.19
8	A'	1245	1201	52.39
9	A'	1022	986	3.76
10	A'	989	954	67.60
11	A'	692	668	84.25
12	A'	362	350	1.68
13	A'	238	230	13.80
14	A"	3231	3117	4.00
15	A"	3061	2954	45.59
16	A"	1337	1290	0.50
17	A"	1196	1154	0.45
18	A"	1039	1003	1.79
19	A"	833	803	0.52
20	A"	239	231	146.35
21	A"	117	113	19.18

Atom	x (Å)	y (Å)	z (Å)
C1	1.027	-0.490	0.000
C2	0.000	0.634	0.000
Cl3	-1.736	-0.143	0.000
O4	2.303	0.221	0.000
H5	0.884	-1.114	0.892
H6	0.884	-1.114	-0.892
H7	0.063	1.240	0.899
H8	0.063	1.240	-0.899
H9	3.031	-0.457	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5218	2.7842	1.4608	1.0978	1.0978	2.1749	2.1749	2.0047
C2	1.5218		1.9016	2.3396	2.1515	2.1515	1.0866	1.0866	3.2213
Cl3	2.7842	1.9016		4.0552	2.9324	2.9324	2.4410	2.4410	4.7773
O4	1.4608	2.3396	4.0552		2.1428	2.1428	2.6199	2.6199	0.9950
H5	1.0978	2.1515	2.9324	2.1428		1.7836	2.4930	3.0696	2.4164
H6	1.0978	2.1515	2.9324	2.1428	1.7836		3.0696	2.4930	2.4164
H7	2.1749	1.0866	2.4410	2.6199	2.4930	3.0696		1.7983	3.5353
H8	2.1749	1.0866	2.4410	2.6199	3.0696	2.4930	1.7983		3.5353
H9	2.0047	3.2213	4.7773	0.9950	2.4164	2.4164	3.5353	3.5353

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	108.326	C1	C2	H7	111.901
C1	C2	H8	111.901	C1	O4	H9	107.931
C2	C1	O4	103.312	C2	C1	H5	109.366
C2	C1	H6	109.366	Cl3	C2	H7	106.327
Cl3	C2	H8	106.327	O4	C1	H5	112.985
O4	C1	H6	112.985	H5	C1	H6	108.651
H7	C2	H8	111.681

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

using model chemistry: B3LYP/3-21G

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	-0.135
2	C	-0.519
3	Cl	-0.071
4	O	-0.549
5	H	0.199
6	H	0.199
7	H	0.265
8	H	0.265
9	H	0.346

	x	y	z	Total
	2.491	-0.853	0.000	2.633
CHELPG
AIM
ESP

	x	y	z
x	6.982	0.558	0.000
y	0.558	4.028	0.000
z	0.000	0.000	3.340

<r²>	143.919
(<r²>)^1/2	11.997

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

using model chemistry: B3LYP/3-21G

States and conformations

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