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	hartrees
Energy at 0K	-611.629181
Energy at 298.15K	-611.635079
HF Energy	-611.629181
Nuclear repulsion energy	157.931642

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3632	3442	5.70
2	A'	3170	3004	7.59
3	A'	3055	2896	28.26
4	A'	1593	1510	2.45
5	A'	1548	1467	8.74
6	A'	1488	1410	1.30
7	A'	1341	1271	0.48
8	A'	1272	1206	53.81
9	A'	1050	995	33.99
10	A'	1017	964	39.45
11	A'	765	725	74.57
12	A'	385	365	2.62
13	A'	253	240	12.83
14	A"	3238	3069	3.22
15	A"	3097	2936	43.98
16	A"	1351	1281	0.87
17	A"	1225	1161	0.19
18	A"	1086	1030	2.94
19	A"	843	799	0.71
20	A"	231	219	161.22
21	A"	120	114	18.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.975	-0.570	0.000
C2	0.000	0.604	0.000
Cl3	-1.702	-0.006	0.000
O4	2.279	0.062	0.000
H5	0.799	-1.186	0.891
H6	0.799	-1.186	-0.891
H7	0.143	1.211	0.892
H8	0.143	1.211	-0.892
H9	2.967	-0.642	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5253	2.7350	1.4489	1.0976	1.0976	2.1581	2.1581	1.9940
C2	1.5253		1.8078	2.3422	2.1529	2.1529	1.0885	1.0885	3.2181
Cl3	2.7350	1.8078		3.9811	2.9053	2.9053	2.3833	2.3833	4.7122
O4	1.4489	2.3422	3.9811		2.1305	2.1305	2.5841	2.5841	0.9845
H5	1.0976	2.1529	2.9053	2.1305		1.7829	2.4846	3.0585	2.4064
H6	1.0976	2.1529	2.9053	2.1305	1.7829		3.0585	2.4846	2.4064
H7	2.1581	1.0885	2.3833	2.5841	2.4846	3.0585		1.7842	3.4935
H8	2.1581	1.0885	2.3833	2.5841	3.0585	2.4846	1.7842		3.4935
H9	1.9940	3.2181	4.7122	0.9845	2.4064	2.4064	3.4935	3.4935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.992	C1	C2	H7	110.188
C1	C2	H8	110.188	C1	O4	H9	108.551
C2	C1	O4	103.874	C2	C1	H5	109.246
C2	C1	H6	109.246	Cl3	C2	H7	108.168
Cl3	C2	H8	108.168	O4	C1	H5	112.848
O4	C1	H6	112.848	H5	C1	H6	108.619
H7	C2	H8	110.089

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

using model chemistry: wB97X-D/3-21G*

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	-0.166
2	C	-0.524
3	Cl	-0.074
4	O	-0.581
5	H	0.213
6	H	0.213
7	H	0.278
8	H	0.278
9	H	0.364

	x	y	z	Total
	2.058	-1.199	0.000	2.382
CHELPG
AIM
ESP

	x	y	z
x	6.555	0.206	0.000
y	0.206	4.151	0.000
z	0.000	0.000	3.636

<r²>	139.410
(<r²>)^1/2	11.807

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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