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	hartrees
Energy at 0K	-614.154136
Energy at 298.15K
HF Energy	-614.035431
Nuclear repulsion energy	155.480447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3669	3669	9.16
2	A'	3171	3171	9.33
3	A'	3062	3062	28.00
4	A'	1589	1589	1.61
5	A'	1550	1550	5.36
6	A'	1479	1479	1.84
7	A'	1325	1325	3.74
8	A'	1252	1252	46.61
9	A'	1047	1047	20.54
10	A'	1000	1000	70.05
11	A'	707	707	86.40
12	A'	371	371	1.89
13	A'	243	243	14.05
14	A"	3251	3251	6.09
15	A"	3112	3112	42.29
16	A"	1340	1340	0.19
17	A"	1214	1214	0.96
18	A"	1069	1069	2.00
19	A"	835	835	0.33
20	A"	228	228	179.04
21	A"	120	120	22.39

Atom	x (Å)	y (Å)	z (Å)
C1	1.019	-0.502	0.000
C2	0.000	0.622	0.000
Cl3	-1.740	-0.113	0.000
O4	2.310	0.182	0.000
H5	0.896	-1.128	0.891
H6	0.896	-1.128	-0.891
H7	0.073	1.234	0.895
H8	0.073	1.234	-0.895
H9	3.043	-0.462	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5168	2.7858	1.4609	1.0960	1.0960	2.1701	2.1701	2.0248
C2	1.5168		1.8887	2.3513	2.1587	2.1587	1.0870	1.0870	3.2306
Cl3	2.7858	1.8887		4.0603	2.9619	2.9619	2.4294	2.4294	4.7957
O4	1.4609	2.3513	4.0603		2.1233	2.1233	2.6292	2.6292	0.9763
H5	1.0960	2.1587	2.9619	2.1233		1.7817	2.5018	3.0739	2.4179
H6	1.0960	2.1587	2.9619	2.1233	1.7817		3.0739	2.5018	2.4179
H7	2.1701	1.0870	2.4294	2.6292	2.5018	3.0739		1.7905	3.5360
H8	2.1701	1.0870	2.4294	2.6292	3.0739	2.5018	1.7905		3.5360
H9	2.0248	3.2306	4.7957	0.9763	2.4179	2.4179	3.5360	3.5360

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.293	C1	C2	H7	111.853
C1	C2	H8	111.853	C1	O4	H9	110.788
C2	C1	O4	104.291	C2	C1	H5	110.391
C2	C1	H6	110.391	Cl3	C2	H7	106.314
Cl3	C2	H8	106.314	O4	C1	H5	111.490
O4	C1	H6	111.490	H5	C1	H6	108.748
H7	C2	H8	110.896

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

using model chemistry: B2PLYP=FULLultrafine/6-31G

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

using model chemistry: B2PLYP=FULLultrafine/6-31G

States and conformations

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