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	hartrees
Energy at 0K	-614.289263
Energy at 298.15K	-614.295033
HF Energy	-614.289263
Nuclear repulsion energy	157.795398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3717	3694	32.87
2	A'	3026	3008	14.58
3	A'	2940	2922	37.44
4	A'	1446	1437	2.34
5	A'	1417	1408	3.97
6	A'	1377	1369	2.13
7	A'	1239	1232	4.00
8	A'	1186	1178	28.98
9	A'	1022	1015	95.72
10	A'	1004	998	12.61
11	A'	748	744	59.89
12	A'	378	375	2.14
13	A'	239	238	8.82
14	A"	3096	3077	5.28
15	A"	2986	2968	27.18
16	A"	1244	1236	0.17
17	A"	1148	1141	0.08
18	A"	1009	1002	1.37
19	A"	771	767	0.29
20	A"	220	218	97.48
21	A"	109	109	18.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.974	-0.554	0.000
C2	0.000	0.616	0.000
Cl3	-1.702	-0.001	0.000
O4	2.286	0.029	0.000
H5	0.806	-1.181	0.901
H6	0.806	-1.181	-0.901
H7	0.125	1.238	0.902
H8	0.125	1.238	-0.902
H9	2.938	-0.694	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5229	2.7330	1.4357	1.1104	1.1104	2.1792	2.1792	1.9684
C2	1.5229		1.8104	2.3606	2.1654	2.1654	1.1029	1.1029	3.2166
Cl3	2.7330	1.8104		3.9885	2.9142	2.9142	2.3845	2.3845	4.6913
O4	1.4357	2.3606	3.9885		2.1135	2.1135	2.6364	2.6364	0.9728
H5	1.1104	2.1654	2.9142	2.1135		1.8029	2.5127	3.0930	2.3655
H6	1.1104	2.1654	2.9142	2.1135	1.8029		3.0930	2.5127	2.3655
H7	2.1792	1.1029	2.3845	2.6364	2.5127	3.0930		1.8043	3.5300
H8	2.1792	1.1029	2.3845	2.6364	3.0930	2.5127	1.8043		3.5300
H9	1.9684	3.2166	4.6913	0.9728	2.3655	2.3655	3.5300	3.5300

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.848	C1	C2	H7	111.178
C1	C2	H8	111.178	C1	O4	H9	108.083
C2	C1	O4	105.820	C2	C1	H5	109.643
C2	C1	H6	109.643	Cl3	C2	H7	107.361
Cl3	C2	H8	107.361	O4	C1	H5	111.576
O4	C1	H6	111.576	H5	C1	H6	108.546
H7	C2	H8	109.768

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	1.044
2	C	0.133
3	Cl	-0.064
4	O	-0.434
5	H	-0.268
6	H	-0.268
7	H	-0.122
8	H	-0.122
9	H	0.100

	x	y	z	Total
	1.654	-0.935	0.000	1.901
CHELPG
AIM
ESP

	x	y	z
x	9.027	0.086	0.000
y	0.086	6.621	0.000
z	0.000	0.000	6.056

<r²>	140.369
(<r²>)^1/2	11.848

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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