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	hartrees
Energy at 0K	-614.372956
Energy at 298.15K	-614.378846
HF Energy	-614.160152
Nuclear repulsion energy	158.274206

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3842	3842	44.02
2	A'	3122	3122	14.04
3	A'	3046	3046	32.67
4	A'	1514	1514	2.16
5	A'	1483	1483	4.55
6	A'	1436	1436	2.36
7	A'	1290	1290	2.00
8	A'	1231	1231	41.07
9	A'	1055	1055	107.47
10	A'	1035	1035	0.80
11	A'	766	766	67.76
12	A'	388	388	1.95
13	A'	249	249	9.41
14	A"	3194	3194	4.87
15	A"	3096	3096	25.04
16	A"	1297	1297	0.09
17	A"	1199	1199	0.31
18	A"	1054	1054	1.40
19	A"	800	800	0.09
20	A"	233	233	106.57
21	A"	119	119	17.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.974	-0.550	0.000
C2	0.000	0.616	0.000
Cl3	-1.699	-0.009	0.000
O4	2.279	0.038	0.000
H5	0.813	-1.170	0.895
H6	0.813	-1.170	-0.895
H7	0.120	1.231	0.897
H8	0.120	1.231	-0.897
H9	2.936	-0.667	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5189	2.7267	1.4316	1.1007	1.1007	2.1690	2.1690	1.9660
C2	1.5189		1.8103	2.3515	2.1568	2.1568	1.0940	1.0940	3.2045
Cl3	2.7267	1.8103		3.9784	2.9084	2.9084	2.3774	2.3774	4.6816
O4	1.4316	2.3515	3.9784		2.0997	2.0997	2.6250	2.6250	0.9638
H5	1.1007	2.1568	2.9084	2.0997		1.7902	2.4992	3.0751	2.3581
H6	1.1007	2.1568	2.9084	2.0997	1.7902		3.0751	2.4992	2.3581
H7	2.1690	1.0940	2.3774	2.6250	2.4992	3.0751		1.7930	3.5128
H8	2.1690	1.0940	2.3774	2.6250	3.0751	2.4992	1.7930		3.5128
H9	1.9660	3.2045	4.6816	0.9638	2.3581	2.3581	3.5128	3.5128

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.668	C1	C2	H7	111.179
C1	C2	H8	111.179	C1	O4	H9	108.742
C2	C1	O4	105.649	C2	C1	H5	109.808
C2	C1	H6	109.808	Cl3	C2	H7	107.301
Cl3	C2	H8	107.301	O4	C1	H5	111.357
O4	C1	H6	111.357	H5	C1	H6	108.824
H7	C2	H8	110.060

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

using model chemistry: B2PLYP/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	1.091
2	C	0.113
3	Cl	-0.075
4	O	-0.481
5	H	-0.253
6	H	-0.253
7	H	-0.114
8	H	-0.114
9	H	0.087

	x	y	z	Total
	1.678	-0.973	0.000	1.940
CHELPG
AIM
ESP

	x	y	z
x	8.623	0.140	0.000
y	0.140	6.285	0.000
z	0.000	0.000	5.768

<r²>	139.849
(<r²>)^1/2	11.826

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

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

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