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	hartrees
Energy at 0K	-614.291782
Energy at 298.15K	-614.297701
HF Energy	-614.105177
Nuclear repulsion energy	158.826409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3784	3592	26.84
2	A'	3152	2992	15.59
3	A'	3054	2899	37.57
4	A'	1579	1499	2.22
5	A'	1542	1464	4.55
6	A'	1492	1416	3.80
7	A'	1342	1274	0.85
8	A'	1261	1196	64.13
9	A'	1091	1036	78.71
10	A'	1045	992	16.59
11	A'	786	746	72.52
12	A'	394	374	2.06
13	A'	252	240	10.31
14	A"	3218	3055	8.55
15	A"	3096	2938	46.32
16	A"	1333	1265	0.07
17	A"	1234	1171	0.82
18	A"	1097	1041	3.32
19	A"	821	780	0.02
20	A"	230	218	132.18
21	A"	130	123	17.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.975	-0.557	0.000
C2	0.000	0.606	0.000
Cl3	-1.695	0.003	0.000
O4	2.270	0.031	0.000
H5	0.807	-1.179	0.888
H6	0.807	-1.179	-0.888
H7	0.135	1.221	0.889
H8	0.135	1.221	-0.889
H9	2.923	-0.684	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5180	2.7280	1.4221	1.0974	1.0974	2.1580	2.1580	1.9518
C2	1.5180		1.7991	2.3414	2.1512	2.1512	1.0889	1.0889	3.1947
Cl3	2.7280	1.7991		3.9646	2.9061	2.9061	2.3711	2.3711	4.6684
O4	1.4221	2.3414	3.9646		2.0961	2.0961	2.6002	2.6002	0.9683
H5	1.0974	2.1512	2.9061	2.0961		1.7770	2.4922	3.0609	2.3476
H6	1.0974	2.1512	2.9061	2.0961	1.7770		3.0609	2.4922	2.3476
H7	2.1580	1.0889	2.3711	2.6002	2.4922	3.0609		1.7774	3.4911
H8	2.1580	1.0889	2.3711	2.6002	3.0609	2.4922	1.7774		3.4911
H9	1.9518	3.1947	4.6684	0.9683	2.3476	2.3476	3.4911	3.4911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.368	C1	C2	H7	110.665
C1	C2	H8	110.665	C1	O4	H9	107.966
C2	C1	O4	105.518	C2	C1	H5	109.627
C2	C1	H6	109.627	Cl3	C2	H7	107.830
Cl3	C2	H8	107.830	O4	C1	H5	111.956
O4	C1	H6	111.956	H5	C1	H6	108.121
H7	C2	H8	109.394

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

using model chemistry: B2PLYP/6-31G*

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	-0.030
2	C	-0.374
3	Cl	-0.087
4	O	-0.641
5	H	0.151
6	H	0.151
7	H	0.210
8	H	0.210
9	H	0.413

	x	y	z	Total
	1.878	-1.055	0.000	2.154
CHELPG
AIM
ESP

	x	y	z
x	6.752	0.187	0.000
y	0.187	4.467	0.000
z	0.000	0.000	3.981

<r²>	138.557
(<r²>)^1/2	11.771

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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