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	hartrees
Energy at 0K	-614.650923
Energy at 298.15K	-614.656743
HF Energy	-614.650923
Nuclear repulsion energy	158.137272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3839	3701	41.18
2	A'	3109	2998	14.82
3	A'	3019	2911	39.56
4	A'	1529	1474	2.36
5	A'	1499	1445	4.37
6	A'	1445	1393	1.81
7	A'	1303	1256	2.85
8	A'	1222	1178	51.89
9	A'	1057	1020	100.43
10	A'	1015	979	14.71
11	A'	756	729	76.13
12	A'	385	372	1.93
13	A'	248	239	10.92
14	A"	3175	3062	5.94
15	A"	3062	2952	33.74
16	A"	1303	1256	0.03
17	A"	1207	1163	0.41
18	A"	1064	1026	2.61
19	A"	803	774	0.11
20	A"	203	196	130.11
21	A"	120	115	24.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.980	-0.552	0.000
C2	0.000	0.612	0.000
Cl3	-1.704	-0.005	0.000
O4	2.282	0.034	0.000
H5	0.819	-1.172	0.891
H6	0.819	-1.172	-0.891
H7	0.124	1.228	0.891
H8	0.124	1.228	-0.891
H9	2.947	-0.667	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5216	2.7392	1.4275	1.0981	1.0981	2.1669	2.1669	1.9701
C2	1.5216		1.8122	2.3542	2.1565	2.1565	1.0904	1.0904	3.2122
Cl3	2.7392	1.8122		3.9861	2.9195	2.9195	2.3782	2.3782	4.6975
O4	1.4275	2.3542	3.9861		2.0951	2.0951	2.6226	2.6226	0.9655
H5	1.0981	2.1565	2.9195	2.0951		1.7829	2.4993	3.0699	2.3617
H6	1.0981	2.1565	2.9195	2.0951	1.7829		3.0699	2.4993	2.3617
H7	2.1669	1.0904	2.3782	2.6226	2.4993	3.0699		1.7823	3.5146
H8	2.1669	1.0904	2.3782	2.6226	3.0699	2.4993	1.7823		3.5146
H9	1.9701	3.2122	4.6975	0.9655	2.3617	2.3617	3.5146	3.5146

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.190	C1	C2	H7	111.037
C1	C2	H8	111.037	C1	O4	H9	109.300
C2	C1	O4	105.883	C2	C1	H5	109.752
C2	C1	H6	109.752	Cl3	C2	H7	107.412
Cl3	C2	H8	107.412	O4	C1	H5	111.439
O4	C1	H6	111.439	H5	C1	H6	108.548
H7	C2	H8	109.621

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

using model chemistry: B3LYP/6-31+G**

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	-0.094
2	C	-0.369
3	Cl	-0.046
4	O	-0.538
5	H	0.144
6	H	0.144
7	H	0.203
8	H	0.203
9	H	0.353

	x	y	z	Total
	1.761	-1.118	0.000	2.085
CHELPG
AIM
ESP

	x	y	z
x	7.715	0.242	0.000
y	0.242	5.449	0.000
z	0.000	0.000	4.960

<r²>	140.256
(<r²>)^1/2	11.843

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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