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	hartrees
Energy at 0K	-614.421759
Energy at 298.15K
HF Energy	-614.181505
Nuclear repulsion energy	158.985431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3881	3881	40.22
2	A'	3126	3126	17.25
3	A'	3030	3030	37.53
4	A'	1543	1543	1.43
5	A'	1511	1511	4.13
6	A'	1476	1476	1.12
7	A'	1330	1330	0.68
8	A'	1255	1255	60.92
9	A'	1080	1080	84.46
10	A'	1041	1041	13.92
11	A'	779	779	73.12
12	A'	392	392	2.11
13	A'	251	251	9.74
14	A"	3192	3192	9.04
15	A"	3073	3073	39.47
16	A"	1324	1324	0.05
17	A"	1226	1226	0.39
18	A"	1082	1082	5.08
19	A"	822	822	0.08
20	A"	207	207	116.44
21	A"	129	129	22.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.976	-0.553	0.000
C2	0.000	0.607	0.000
Cl3	-1.694	-0.001	0.000
O4	2.269	0.034	0.000
H5	0.808	-1.172	0.889
H6	0.808	-1.172	-0.889
H7	0.129	1.218	0.889
H8	0.129	1.218	-0.889
H9	2.914	-0.676	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5158	2.7262	1.4209	1.0957	1.0957	2.1552	2.1552	1.9426
C2	1.5158		1.7998	2.3405	2.1462	2.1462	1.0870	1.0870	3.1842
Cl3	2.7262	1.7998		3.9636	2.9018	2.9018	2.3670	2.3670	4.6576
O4	1.4209	2.3405	3.9636		2.0930	2.0930	2.6023	2.6023	0.9593
H5	1.0957	2.1462	2.9018	2.0930		1.7774	2.4844	3.0551	2.3395
H6	1.0957	2.1462	2.9018	2.0930	1.7774		3.0551	2.4844	2.3395
H7	2.1552	1.0870	2.3670	2.6023	2.4844	3.0551		1.7787	3.4834
H8	2.1552	1.0870	2.3670	2.6023	3.0551	2.4844	1.7787		3.4834
H9	1.9426	3.1842	4.6576	0.9593	2.3395	2.3395	3.4834	3.4834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.328	C1	C2	H7	110.720
C1	C2	H8	110.720	C1	O4	H9	107.822
C2	C1	O4	105.641	C2	C1	H5	109.481
C2	C1	H6	109.481	Cl3	C2	H7	107.582
Cl3	C2	H8	107.582	O4	C1	H5	111.891
O4	C1	H6	111.891	H5	C1	H6	108.403
H7	C2	H8	109.808

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

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for CH2ClCH2OH (2-Chloroethanol)

using model chemistry: B2PLYP=FULLultrafine/6-311G**

States and conformations

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