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	hartrees
Energy at 0K	-614.653614
Energy at 298.15K	-614.659469
HF Energy	-614.653614
Nuclear repulsion energy	159.082045

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3915	3739	43.27
2	A'	3132	2991	14.17
3	A'	3030	2893	37.88
4	A'	1525	1457	2.66
5	A'	1495	1428	5.43
6	A'	1464	1398	0.14
7	A'	1317	1257	0.24
8	A'	1248	1192	55.20
9	A'	1094	1045	98.80
10	A'	1035	988	12.17
11	A'	786	751	71.40
12	A'	394	376	2.45
13	A'	252	241	10.75
14	A"	3201	3057	6.04
15	A"	3074	2935	34.90
16	A"	1315	1256	0.06
17	A"	1218	1163	0.58
18	A"	1066	1018	2.41
19	A"	801	765	0.01
20	A"	195	187	128.11
21	A"	116	110	23.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.976	-0.546	0.000
C2	0.000	0.611	0.000
Cl3	-1.693	-0.004	0.000
O4	2.269	0.029	0.000
H5	0.807	-1.165	0.889
H6	0.807	-1.165	-0.889
H7	0.124	1.224	0.889
H8	0.124	1.224	-0.889
H9	2.919	-0.674	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5142	2.7239	1.4146	1.0956	1.0956	2.1565	2.1565	1.9476
C2	1.5142		1.8016	2.3422	2.1438	2.1438	1.0867	1.0867	3.1898
Cl3	2.7239	1.8016		3.9620	2.8967	2.8967	2.3664	2.3664	4.6612
O4	1.4146	2.3422	3.9620		2.0852	2.0852	2.6114	2.6114	0.9575
H5	1.0956	2.1438	2.8967	2.0852		1.7772	2.4846	3.0550	2.3433
H6	1.0956	2.1438	2.8967	2.0852	1.7772		3.0550	2.4846	2.3433
H7	2.1565	1.0867	2.3664	2.6114	2.4846	3.0550		1.7780	3.4939
H8	2.1565	1.0867	2.3664	2.6114	3.0550	2.4846	1.7780		3.4939
H9	1.9476	3.1898	4.6612	0.9575	2.3433	2.3433	3.4939	3.4939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.166	C1	C2	H7	110.954
C1	C2	H8	110.954	C1	O4	H9	108.853
C2	C1	O4	106.157	C2	C1	H5	109.412
C2	C1	H6	109.412	Cl3	C2	H7	107.430
Cl3	C2	H8	107.430	O4	C1	H5	111.712
O4	C1	H6	111.712	H5	C1	H6	108.391
H7	C2	H8	109.781

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

using model chemistry: wB97X-D/TZVP

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	-0.118
2	C	-0.184
3	Cl	-0.140
4	O	-0.390
5	H	0.115
6	H	0.115
7	H	0.160
8	H	0.160
9	H	0.281

	x	y	z	Total
	1.814	-1.092	0.000	2.117
CHELPG
AIM
ESP

	x	y	z
x	7.312	0.214	0.000
y	0.214	5.100	0.000
z	0.000	0.000	4.646

<r²>	138.398
(<r²>)^1/2	11.764

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

using model chemistry: wB97X-D/TZVP

States and conformations

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