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	hartrees
Energy at 0K	-614.324350
Energy at 298.15K	-614.330095
HF Energy	-614.324350
Nuclear repulsion energy	157.984748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3717	3674	29.17
2	A'	3029	2995	15.12
3	A'	2928	2895	40.06
4	A'	1474	1457	2.24
5	A'	1445	1428	3.49
6	A'	1403	1387	0.32
7	A'	1263	1249	0.36
8	A'	1201	1188	43.57
9	A'	1017	1006	76.11
10	A'	998	987	29.44
11	A'	745	737	64.85
12	A'	376	372	2.38
13	A'	239	236	10.33
14	A"	3093	3058	7.03
15	A"	2966	2933	35.27
16	A"	1263	1249	0.29
17	A"	1167	1153	0.13
18	A"	1025	1014	2.38
19	A"	788	779	0.12
20	A"	188	186	109.25
21	A"	117	116	29.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.978	-0.548	0.000
C2	0.000	0.614	0.000
Cl3	-1.703	-0.008	0.000
O4	2.285	0.038	0.000
H5	0.807	-1.172	0.896
H6	0.807	-1.172	-0.896
H7	0.122	1.233	0.896
H8	0.122	1.233	-0.896
H9	2.935	-0.685	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5190	2.7351	1.4324	1.1052	1.1052	2.1697	2.1697	1.9618
C2	1.5190		1.8127	2.3570	2.1551	2.1551	1.0959	1.0959	3.2097
Cl3	2.7351	1.8127		3.9885	2.9083	2.9083	2.3817	2.3817	4.6873
O4	1.4324	2.3570	3.9885		2.1101	2.1101	2.6289	2.6289	0.9716
H5	1.1052	2.1551	2.9083	2.1101		1.7916	2.5008	3.0765	2.3602
H6	1.1052	2.1551	2.9083	2.1101	1.7916		3.0765	2.5008	2.3602
H7	2.1697	1.0959	2.3817	2.6289	2.5008	3.0765		1.7921	3.5204
H8	2.1697	1.0959	2.3817	2.6289	3.0765	2.5008	1.7921		3.5204
H9	1.9618	3.2097	4.6873	0.9716	2.3602	2.3602	3.5204	3.5204

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.042	C1	C2	H7	111.116
C1	C2	H8	111.116	C1	O4	H9	107.846
C2	C1	O4	105.958	C2	C1	H5	109.406
C2	C1	H6	109.406	Cl3	C2	H7	107.360
Cl3	C2	H8	107.360	O4	C1	H5	111.866
O4	C1	H6	111.866	H5	C1	H6	108.290
H7	C2	H8	109.704

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

using model chemistry: PBEPBEultrafine/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	-0.156
2	C	-0.204
3	Cl	-0.124
4	O	-0.353
5	H	0.120
6	H	0.120
7	H	0.164
8	H	0.164
9	H	0.269

	x	y	z	Total
	1.714	-1.059	0.000	2.014
CHELPG
AIM
ESP

	x	y	z
x	7.764	0.163	0.000
y	0.163	5.386	0.000
z	0.000	0.000	4.853

<r²>	140.015
(<r²>)^1/2	11.833

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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