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	hartrees
Energy at 0K	-614.721829
Energy at 298.15K	-614.727655
HF Energy	-614.721829
Nuclear repulsion energy	158.233431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3822	3690	37.86
2	A'	3104	2997	15.02
3	A'	3008	2904	37.20
4	A'	1529	1476	2.32
5	A'	1498	1446	4.00
6	A'	1452	1402	0.77
7	A'	1305	1260	1.80
8	A'	1231	1189	52.83
9	A'	1045	1009	92.82
10	A'	1017	981	14.92
11	A'	751	725	73.95
12	A'	384	370	1.99
13	A'	248	239	10.70
14	A"	3167	3058	7.21
15	A"	3046	2941	35.08
16	A"	1307	1262	0.13
17	A"	1209	1167	0.49
18	A"	1059	1022	2.33
19	A"	810	782	0.04
20	A"	197	190	122.75
21	A"	121	117	24.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.983	-0.541	0.000
C2	0.000	0.613	0.000
Cl3	-1.704	-0.019	0.000
O4	2.282	0.050	0.000
H5	0.823	-1.160	0.889
H6	0.823	-1.160	-0.889
H7	0.114	1.227	0.889
H8	0.114	1.227	-0.889
H9	2.942	-0.652	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5160	2.7378	1.4268	1.0953	1.0953	2.1613	2.1613	1.9621
C2	1.5160		1.8177	2.3508	2.1479	2.1479	1.0865	1.0865	3.2026
Cl3	2.7378	1.8177		3.9871	2.9123	2.9123	2.3767	2.3767	4.6894
O4	1.4268	2.3508	3.9871		2.0936	2.0936	2.6227	2.6227	0.9630
H5	1.0953	2.1479	2.9123	2.0936		1.7774	2.4906	3.0601	2.3536
H6	1.0953	2.1479	2.9123	2.0936	1.7774		3.0601	2.4906	2.3536
H7	2.1613	1.0865	2.3767	2.6227	2.4906	3.0601		1.7785	3.5099
H8	2.1613	1.0865	2.3767	2.6227	3.0601	2.4906	1.7785		3.5099
H9	1.9621	3.2026	4.6894	0.9630	2.3536	2.3536	3.5099	3.5099

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.091	C1	C2	H7	111.220
C1	C2	H8	111.220	C1	O4	H9	108.828
C2	C1	O4	105.996	C2	C1	H5	109.630
C2	C1	H6	109.630	Cl3	C2	H7	107.140
Cl3	C2	H8	107.140	O4	C1	H5	111.546
O4	C1	H6	111.546	H5	C1	H6	108.460
H7	C2	H8	109.864

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

using model chemistry: B3LYP/TZVP

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	-0.105
2	C	-0.172
3	Cl	-0.143
4	O	-0.392
5	H	0.113
6	H	0.113
7	H	0.156
8	H	0.156
9	H	0.275

	x	y	z	Total
	1.768	-1.079	0.000	2.071
CHELPG
AIM
ESP

	x	y	z
x	7.565	0.216	0.000
y	0.216	5.189	0.000
z	0.000	0.000	4.690

<r²>	139.967
(<r²>)^1/2	11.831

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

using model chemistry: B3LYP/TZVP

States and conformations

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