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	hartrees
Energy at 0K	-614.648179
Energy at 298.15K	-614.654001
HF Energy	-614.648179
Nuclear repulsion energy	158.643074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3834	3700	30.41
2	A'	3097	2989	14.71
3	A'	2993	2888	36.74
4	A'	1527	1474	2.08
5	A'	1490	1438	3.46
6	A'	1457	1406	4.50
7	A'	1295	1249	1.67
8	A'	1231	1188	51.83
9	A'	1075	1037	82.30
10	A'	1017	981	18.06
11	A'	764	737	68.11
12	A'	385	372	1.49
13	A'	245	237	8.37
14	A"	3161	3050	7.47
15	A"	3029	2923	40.57
16	A"	1296	1251	0.03
17	A"	1202	1160	1.02
18	A"	1053	1016	2.27
19	A"	798	770	0.07
20	A"	203	196	106.50
21	A"	118	114	16.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.980	-0.553	0.000
C2	0.000	0.611	0.000
Cl3	-1.698	0.000	0.000
O4	2.274	0.028	0.000
H5	0.807	-1.176	0.889
H6	0.807	-1.176	-0.889
H7	0.125	1.228	0.890
H8	0.125	1.228	-0.890
H9	2.923	-0.682	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5215	2.7343	1.4178	1.0995	1.0995	2.1666	2.1666	1.9468
C2	1.5215		1.8041	2.3474	2.1530	2.1530	1.0900	1.0900	3.1960
Cl3	2.7343	1.8041		3.9715	2.9062	2.9062	2.3707	2.3707	4.6704
O4	1.4178	2.3474	3.9715		2.0957	2.0957	2.6173	2.6173	0.9617
H5	1.0995	2.1530	2.9062	2.0957		1.7773	2.4992	3.0674	2.3476
H6	1.0995	2.1530	2.9062	2.0957	1.7773		3.0674	2.4992	2.3476
H7	2.1666	1.0900	2.3707	2.6173	2.4992	3.0674		1.7798	3.5026
H8	2.1666	1.0900	2.3707	2.6173	3.0674	2.4992	1.7798		3.5026
H9	1.9468	3.1960	4.6704	0.9617	2.3476	2.3476	3.5026	3.5026

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.323	C1	C2	H7	111.044
C1	C2	H8	111.044	C1	O4	H9	108.275
C2	C1	O4	105.948	C2	C1	H5	109.408
C2	C1	H6	109.408	Cl3	C2	H7	107.422
Cl3	C2	H8	107.422	O4	C1	H5	112.096
O4	C1	H6	112.096	H5	C1	H6	107.845
H7	C2	H8	109.453

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

using model chemistry: B3LYP/6-31G(2df,p)

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	-0.055
2	C	-0.161
3	Cl	-0.186
4	O	-0.422
5	H	0.108
6	H	0.108
7	H	0.157
8	H	0.157
9	H	0.294

	x	y	z	Total
	1.885	-0.877	0.000	2.078
CHELPG
AIM
ESP

	x	y	z
x	7.352	0.083	0.000
y	0.083	5.052	0.000
z	0.000	0.000	4.598

<r²>	138.751
(<r²>)^1/2	11.779

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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