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	hartrees
Energy at 0K	-45.153816
Energy at 298.15K	-45.159605
HF Energy	-45.153816
Nuclear repulsion energy	68.333574

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3666	3573	7.31
2	A'	3089	3010	17.61
3	A'	2995	2918	42.07
4	A'	1535	1496	2.43
5	A'	1499	1460	4.38
6	A'	1437	1401	0.78
7	A'	1296	1263	7.10
8	A'	1215	1184	41.33
9	A'	1019	993	27.98
10	A'	993	968	80.82
11	A'	701	683	87.92
12	A'	362	353	2.07
13	A'	236	230	14.98
14	A"	3180	3099	15.83
15	A"	3057	2979	46.78
16	A"	1296	1263	0.05
17	A"	1182	1152	0.49
18	A"	1045	1018	2.58
19	A"	813	792	0.26
20	A"	223	218	178.65
21	A"	114	111	21.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.020	-0.514	0.000
C2	0.000	0.630	0.000
Cl3	-1.750	-0.098	0.000
O4	2.330	0.158	0.000
H5	0.893	-1.138	0.897
H6	0.893	-1.138	-0.897
H7	0.075	1.242	0.899
H8	0.075	1.242	-0.899
H9	3.056	-0.499	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5326	2.8006	1.4725	1.0993	1.0993	2.1874	2.1874	2.0369
C2	1.5326		1.8951	2.3771	2.1737	2.1737	1.0903	1.0903	3.2584
Cl3	2.8006	1.8951		4.0876	2.9780	2.9780	2.4359	2.4359	4.8231
O4	1.4725	2.3771	4.0876		2.1324	2.1324	2.6583	2.6583	0.9798
H5	1.0993	2.1737	2.9780	2.1324		1.7935	2.5158	3.0911	2.4276
H6	1.0993	2.1737	2.9780	2.1324	1.7935		3.0911	2.5158	2.4276
H7	2.1874	1.0903	2.4359	2.6583	2.5158	3.0911		1.7985	3.5677
H8	2.1874	1.0903	2.4359	2.6583	3.0911	2.5158	1.7985		3.5677
H9	2.0369	3.2584	4.8231	0.9798	2.4276	2.4276	3.5677	3.5677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.126	C1	C2	H7	111.908
C1	C2	H8	111.908	C1	O4	H9	110.718
C2	C1	O4	104.541	C2	C1	H5	110.268
C2	C1	H6	110.268	Cl3	C2	H7	106.208
Cl3	C2	H8	106.208	O4	C1	H5	111.189
O4	C1	H6	111.189	H5	C1	H6	109.316
H7	C2	H8	111.138

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

using model chemistry: B3LYP/CEP-121G

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	-0.103
2	C	-0.434
3	Cl	-0.049
4	O	-0.480
5	H	0.149
6	H	0.149
7	H	0.211
8	H	0.211
9	H	0.347

	x	y	z	Total
	2.152	-1.169	0.000	2.449
CHELPG
AIM
ESP

	x	y	z
x	7.741	0.499	0.000
y	0.499	4.804	0.000
z	0.000	0.000	4.047

<r²>	100.605
(<r²>)^1/2	10.030

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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