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	hartrees
Energy at 0K	-611.468796
Energy at 298.15K	-611.474635
HF Energy	-611.468796
Nuclear repulsion energy	155.961339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3538	3400	2.27
2	A'	3157	3034	6.07
3	A'	3026	2909	27.93
4	A'	1584	1522	2.34
5	A'	1530	1471	7.56
6	A'	1470	1413	0.92
7	A'	1303	1253	0.58
8	A'	1249	1201	47.81
9	A'	1036	996	6.63
10	A'	1005	966	68.58
11	A'	709	682	82.80
12	A'	368	354	2.21
13	A'	239	230	14.22
14	A"	3235	3110	3.12
15	A"	3067	2948	44.37
16	A"	1337	1285	0.67
17	A"	1200	1154	0.34
18	A"	1045	1005	1.89
19	A"	832	800	0.81
20	A"	240	231	154.14
21	A"	120	115	20.27

Atom	x (Å)	y (Å)	z (Å)
C1	1.016	-0.497	0.000
C2	0.000	0.632	0.000
Cl3	-1.726	-0.127	0.000
O4	2.295	0.199	0.000
H5	0.865	-1.120	0.893
H6	0.865	-1.120	-0.893
H7	0.072	1.239	0.900
H8	0.072	1.239	-0.900
H9	3.014	-0.483	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5184	2.7669	1.4552	1.0991	1.0991	2.1711	2.1711	1.9982
C2	1.5184		1.8853	2.3350	2.1479	2.1479	1.0882	1.0882	3.2140
Cl3	2.7669	1.8853		4.0336	2.9149	2.9149	2.4311	2.4311	4.7537
O4	1.4552	2.3350	4.0336		2.1397	2.1397	2.6136	2.6136	0.9916
H5	1.0991	2.1479	2.9149	2.1397		1.7850	2.4891	3.0672	2.4126
H6	1.0991	2.1479	2.9149	2.1397	1.7850		3.0672	2.4891	2.4126
H7	2.1711	1.0882	2.4311	2.6136	2.4891	3.0672		1.7995	3.5260
H8	2.1711	1.0882	2.4311	2.6136	3.0672	2.4891	1.7995		3.5260
H9	1.9982	3.2140	4.7537	0.9916	2.4126	2.4126	3.5260	3.5260

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	108.283	C1	C2	H7	111.745
C1	C2	H8	111.745	C1	O4	H9	108.004
C2	C1	O4	103.470	C2	C1	H5	109.241
C2	C1	H6	109.241	Cl3	C2	H7	106.594
Cl3	C2	H8	106.594	O4	C1	H5	113.059
O4	C1	H6	113.059	H5	C1	H6	108.587
H7	C2	H8	111.551

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

using model chemistry: B3PW91/3-21G

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	-0.175
2	C	-0.584
3	Cl	-0.054
4	O	-0.562
5	H	0.219
6	H	0.219
7	H	0.289
8	H	0.289
9	H	0.360

	x	y	z	Total
	2.471	-0.911	0.000	2.634
CHELPG
AIM
ESP

	x	y	z
x	6.854	0.522	0.000
y	0.522	4.027	0.000
z	0.000	0.000	3.355

<r²>	142.589
(<r²>)^1/2	11.941

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

using model chemistry: B3PW91/3-21G

States and conformations

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