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	hartrees
Energy at 0K	-607.600140
Energy at 298.15K	-607.605909
HF Energy	-607.600140
Nuclear repulsion energy	155.255790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3813	3813	28.66
2	A'	3385	3385	0.23
3	A'	3287	3287	5.84
4	A'	1685	1685	0.98
5	A'	1640	1640	5.03
6	A'	1616	1616	1.54
7	A'	1444	1444	0.07
8	A'	1344	1344	31.94
9	A'	1179	1179	6.00
10	A'	1088	1088	2.65
11	A'	883	883	39.83
12	A'	386	386	0.61
13	A'	247	247	9.02
14	A"	3508	3508	0.11
15	A"	3391	3391	8.54
16	A"	1384	1384	0.02
17	A"	1252	1252	4.44
18	A"	1113	1113	0.15
19	A"	831	831	0.19
20	A"	307	307	78.69
21	A"	100	100	7.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.995	-0.575	0.000
C2	0.000	0.624	0.000
Cl3	-1.732	0.023	0.000
O4	2.336	0.006	0.000
H5	0.802	-1.203	0.898
H6	0.802	-1.203	-0.898
H7	0.134	1.247	0.901
H8	0.134	1.247	-0.901
H9	2.915	-0.833	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5579	2.7913	1.4614	1.1128	1.1128	2.2073	2.2073	1.9375
C2	1.5579		1.8332	2.4160	2.1881	2.1881	1.1037	1.1037	3.2591
Cl3	2.7913	1.8332		4.0675	2.9545	2.9545	2.4067	2.4067	4.7250
O4	1.4614	2.4160	4.0675		2.1496	2.1496	2.6830	2.6830	1.0202
H5	1.1128	2.1881	2.9545	2.1496		1.7965	2.5394	3.1122	2.3255
H6	1.1128	2.1881	2.9545	2.1496	1.7965		3.1122	2.5394	2.3255
H7	2.2073	1.1037	2.4067	2.6830	2.5394	3.1122		1.8020	3.5880
H8	2.2073	1.1037	2.4067	2.6830	3.1122	2.5394	1.8020		3.5880
H9	1.9375	3.2591	4.7250	1.0202	2.3255	2.3255	3.5880	3.5880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.536	C1	C2	H7	110.908
C1	C2	H8	110.908	C1	O4	H9	101.168
C2	C1	O4	106.251	C2	C1	H5	108.886
C2	C1	H6	108.886	Cl3	C2	H7	107.457
Cl3	C2	H8	107.457	O4	C1	H5	112.542
O4	C1	H6	112.542	H5	C1	H6	107.642
H7	C2	H8	109.452

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

using model chemistry: wB97X-D/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	-0.046
2	C	-0.102
3	Cl	-0.163
4	O	-0.248
5	H	0.077
6	H	0.077
7	H	0.112
8	H	0.112
9	H	0.179

	x	y	z	Total
	2.021	-0.755	0.000	2.158
CHELPG
AIM
ESP

	x	y	z
x	4.209	0.142	0.000
y	0.142	2.142	0.000
z	0.000	0.000	1.673

<r²>	142.992
(<r²>)^1/2	11.958

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

using model chemistry: wB97X-D/STO-3G

States and conformations

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