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	hartrees
Energy at 0K	-611.658295
Energy at 298.15K	-611.664220
HF Energy	-611.658295
Nuclear repulsion energy	158.153610

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3576	3396	3.79
2	A'	3150	2991	9.04
3	A'	3041	2888	29.09
4	A'	1593	1512	2.61
5	A'	1547	1469	7.52
6	A'	1479	1405	1.31
7	A'	1332	1265	0.26
8	A'	1261	1197	50.40
9	A'	1049	996	26.56
10	A'	1015	964	46.80
11	A'	758	720	76.29
12	A'	383	364	2.36
13	A'	248	236	12.74
14	A"	3218	3056	4.22
15	A"	3082	2927	44.12
16	A"	1350	1282	0.83
17	A"	1218	1157	0.11
18	A"	1084	1029	3.23
19	A"	843	800	0.74
20	A"	258	245	156.72
21	A"	124	118	16.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.971	-0.570	0.000
C2	0.000	0.602	0.000
Cl3	-1.698	-0.007	0.000
O4	2.274	0.066	0.000
H5	0.794	-1.187	0.891
H6	0.794	-1.187	-0.891
H7	0.145	1.210	0.892
H8	0.145	1.210	-0.892
H9	2.966	-0.641	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5223	2.7277	1.4497	1.0979	1.0979	2.1556	2.1556	1.9956
C2	1.5223		1.8037	2.3362	2.1502	2.1502	1.0889	1.0889	3.2153
Cl3	2.7277	1.8037		3.9723	2.8974	2.8974	2.3813	2.3813	4.7061
O4	1.4497	2.3362	3.9723		2.1336	2.1336	2.5761	2.5761	0.9888
H5	1.0979	2.1502	2.8974	2.1336		1.7824	2.4826	3.0566	2.4097
H6	1.0979	2.1502	2.8974	2.1336	1.7824		3.0566	2.4826	2.4097
H7	2.1556	1.0889	2.3813	2.5761	2.4826	3.0566		1.7838	3.4894
H8	2.1556	1.0889	2.3813	2.5761	3.0566	2.4826	1.7838		3.4894
H9	1.9956	3.2153	4.7061	0.9888	2.4097	2.4097	3.4894	3.4894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.905	C1	C2	H7	110.177
C1	C2	H8	110.177	C1	O4	H9	108.355
C2	C1	O4	103.610	C2	C1	H5	109.230
C2	C1	H6	109.230	Cl3	C2	H7	108.274
Cl3	C2	H8	108.274	O4	C1	H5	113.031
O4	C1	H6	113.031	H5	C1	H6	108.535
H7	C2	H8	109.989

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

using model chemistry: mPW1PW91/3-21G*

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	-0.183
2	C	-0.543
3	Cl	-0.065
4	O	-0.573
5	H	0.219
6	H	0.219
7	H	0.282
8	H	0.282
9	H	0.362

	x	y	z	Total
	2.030	-1.182	0.000	2.349
CHELPG
AIM
ESP

	x	y	z
x	6.640	0.190	0.000
y	0.190	4.181	0.000
z	0.000	0.000	3.632

<r²>	138.932
(<r²>)^1/2	11.787

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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