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	hartrees
Energy at 0K	-614.684011
Energy at 298.15K	-614.689878
HF Energy	-614.684011
Nuclear repulsion energy	159.674430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3890	3722	44.84
2	A'	3129	2995	14.64
3	A'	3033	2902	37.34
4	A'	1529	1464	2.48
5	A'	1497	1433	4.59
6	A'	1457	1394	0.48
7	A'	1307	1251	0.61
8	A'	1235	1182	49.52
9	A'	1089	1042	100.51
10	A'	1037	992	14.39
11	A'	782	748	70.16
12	A'	390	373	2.46
13	A'	242	232	10.73
14	A"	3196	3059	6.40
15	A"	3076	2943	34.05
16	A"	1310	1254	0.12
17	A"	1215	1162	0.54
18	A"	1064	1018	2.42
19	A"	808	773	0.03
20	A"	208	199	128.31
21	A"	123	118	21.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.967	-0.545	0.000
C2	0.000	0.612	0.000
Cl3	-1.684	-0.002	0.000
O4	2.260	0.024	0.000
H5	0.795	-1.162	0.886
H6	0.795	-1.162	-0.886
H7	0.126	1.224	0.887
H8	0.126	1.224	-0.887
H9	2.909	-0.681	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5078	2.7068	1.4129	1.0934	1.0934	2.1501	2.1501	1.9465
C2	1.5078		1.7928	2.3354	2.1358	2.1358	1.0847	1.0847	3.1833
Cl3	2.7068	1.7928		3.9450	2.8768	2.8768	2.3591	2.3591	4.6434
O4	1.4129	2.3354	3.9450		2.0835	2.0835	2.6042	2.6042	0.9583
H5	1.0934	2.1358	2.8768	2.0835		1.7722	2.4776	3.0465	2.3425
H6	1.0934	2.1358	2.8768	2.0835	1.7722		3.0465	2.4776	2.3425
H7	2.1501	1.0847	2.3591	2.6042	2.4776	3.0465		1.7734	3.4873
H8	2.1501	1.0847	2.3591	2.6042	3.0465	2.4776	1.7734		3.4873
H9	1.9465	3.1833	4.6434	0.9583	2.3425	2.3425	3.4873	3.4873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.887	C1	C2	H7	111.009
C1	C2	H8	111.009	C1	O4	H9	108.840
C2	C1	O4	106.142	C2	C1	H5	109.357
C2	C1	H6	109.357	Cl3	C2	H7	107.577
Cl3	C2	H8	107.577	O4	C1	H5	111.833
O4	C1	H6	111.833	H5	C1	H6	108.271
H7	C2	H8	109.659

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

using model chemistry: B1B95/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	-0.124
2	C	-0.186
3	Cl	-0.138
4	O	-0.388
5	H	0.117
6	H	0.117
7	H	0.161
8	H	0.161
9	H	0.279

	x	y	z	Total
	1.744	-1.086	0.000	2.055
CHELPG
AIM
ESP

	x	y	z
x	7.334	0.192	0.000
y	0.192	5.118	0.000
z	0.000	0.000	4.637

<r²>	137.330
(<r²>)^1/2	11.719

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

using model chemistry: B1B95/TZVP

States and conformations

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