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	hartrees
Energy at 0K	-614.631083
Energy at 298.15K	-614.636974
HF Energy	-614.631083
Nuclear repulsion energy	159.297766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3861	3700	44.10
2	A'	3118	2988	14.95
3	A'	3016	2890	40.37
4	A'	1509	1446	2.05
5	A'	1479	1417	5.33
6	A'	1452	1392	1.21
7	A'	1293	1239	5.44
8	A'	1231	1180	47.43
9	A'	1114	1067	91.18
10	A'	1045	1002	15.34
11	A'	789	757	67.65
12	A'	393	376	1.87
13	A'	246	236	9.09
14	A"	3190	3057	6.90
15	A"	3060	2933	44.29
16	A"	1294	1241	0.04
17	A"	1199	1149	0.67
18	A"	1049	1005	2.87
19	A"	803	770	0.20
20	A"	220	210	114.11
21	A"	125	120	15.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.975	-0.554	0.000
C2	0.000	0.605	0.000
Cl3	-1.688	0.006	0.000
O4	2.261	0.024	0.000
H5	0.795	-1.181	0.893
H6	0.795	-1.181	-0.893
H7	0.133	1.226	0.893
H8	0.133	1.226	-0.893
H9	2.907	-0.691	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5137	2.7212	1.4098	1.1055	1.1055	2.1623	2.1623	1.9367
C2	1.5137		1.7911	2.3345	2.1483	2.1483	1.0966	1.0966	3.1824
Cl3	2.7212	1.7911		3.9493	2.8933	2.8933	2.3671	2.3671	4.6475
O4	1.4098	2.3345	3.9493		2.0967	2.0967	2.6028	2.6028	0.9633
H5	1.1055	2.1483	2.8933	2.0967		1.7851	2.4965	3.0695	2.3442
H6	1.1055	2.1483	2.8933	2.0967	1.7851		3.0695	2.4965	2.3442
H7	2.1623	1.0966	2.3671	2.6028	2.4965	3.0695		1.7867	3.4886
H8	2.1623	1.0966	2.3671	2.6028	3.0695	2.4965	1.7867		3.4886
H9	1.9367	3.1824	4.6475	0.9633	2.3442	2.3442	3.4886	3.4886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.574	C1	C2	H7	110.852
C1	C2	H8	110.852	C1	O4	H9	107.912
C2	C1	O4	105.922	C2	C1	H5	109.214
C2	C1	H6	109.214	Cl3	C2	H7	107.672
Cl3	C2	H8	107.672	O4	C1	H5	112.377
O4	C1	H6	112.377	H5	C1	H6	107.676
H7	C2	H8	109.106

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

using model chemistry: mPW1PW91/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	0.107
2	C	-0.112
3	Cl	-0.144
4	O	-0.279
5	H	0.041
6	H	0.041
7	H	0.096
8	H	0.096
9	H	0.153

	x	y	z	Total
	1.866	-0.965	0.000	2.101
CHELPG
AIM
ESP

	x	y	z
x	6.897	0.149	0.000
y	0.149	4.714	0.000
z	0.000	0.000	4.082

<r²>	137.490
(<r²>)^1/2	11.726

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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