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	hartrees
Energy at 0K	-614.628474
Energy at 298.15K	-614.634384
HF Energy	-614.628474
Nuclear repulsion energy	159.225665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3892	3892	24.91
2	A'	3128	3128	19.77
3	A'	3021	3021	45.75
4	A'	1540	1540	2.06
5	A'	1505	1505	5.64
6	A'	1482	1482	1.33
7	A'	1335	1335	0.78
8	A'	1263	1263	72.87
9	A'	1107	1107	89.30
10	A'	1043	1043	15.10
11	A'	787	787	77.93
12	A'	396	396	2.50
13	A'	253	253	10.38
14	A"	3195	3195	10.87
15	A"	3063	3063	48.01
16	A"	1325	1325	0.08
17	A"	1228	1228	0.38
18	A"	1080	1080	5.76
19	A"	803	803	0.06
20	A"	225	225	152.64
21	A"	122	122	15.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.978	-0.553	0.000
C2	0.000	0.604	0.000
Cl3	-1.692	0.000	0.000
O4	2.262	0.033	0.000
H5	0.812	-1.174	0.890
H6	0.812	-1.174	-0.890
H7	0.130	1.218	0.889
H8	0.130	1.218	-0.889
H9	2.921	-0.663	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5146	2.7268	1.4117	1.0978	1.0978	2.1553	2.1553	1.9459
C2	1.5146		1.7969	2.3334	2.1478	2.1478	1.0881	1.0881	3.1836
Cl3	2.7268	1.7969		3.9549	2.9058	2.9058	2.3650	2.3650	4.6604
O4	1.4117	2.3334	3.9549		2.0859	2.0859	2.5969	2.5969	0.9580
H5	1.0978	2.1478	2.9058	2.0859		1.7795	2.4877	3.0581	2.3446
H6	1.0978	2.1478	2.9058	2.0859	1.7795		3.0581	2.4877	2.3446
H7	2.1553	1.0881	2.3650	2.5969	2.4877	3.0581		1.7778	3.4813
H8	2.1553	1.0881	2.3650	2.5969	3.0581	2.4877	1.7778		3.4813
H9	1.9459	3.1836	4.6604	0.9580	2.3446	2.3446	3.4813	3.4813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.571	C1	C2	H7	110.742
C1	C2	H8	110.742	C1	O4	H9	108.894
C2	C1	O4	105.706	C2	C1	H5	109.567
C2	C1	H6	109.567	Cl3	C2	H7	107.567
Cl3	C2	H8	107.567	O4	C1	H5	111.835
O4	C1	H6	111.835	H5	C1	H6	108.290
H7	C2	H8	109.547

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

using model chemistry: wB97X-D/6-311G*

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	-0.184
2	C	-0.512
3	Cl	-0.099
4	O	-0.576
5	H	0.210
6	H	0.210
7	H	0.273
8	H	0.273
9	H	0.405

	x	y	z	Total
	2.055	-1.149	0.000	2.354
CHELPG
AIM
ESP

	x	y	z
x	7.137	0.226	0.000
y	0.226	4.734	0.000
z	0.000	0.000	4.078

<r²>	138.215
(<r²>)^1/2	11.756

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

using model chemistry: wB97X-D/6-311G*

States and conformations

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