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	hartrees
Energy at 0K	-612.682547
Energy at 298.15K	-612.688352
HF Energy	-612.682547
Nuclear repulsion energy	160.195342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3762	3692	32.46
2	A'	3032	2976	12.04
3	A'	2913	2858	40.90
4	A'	1475	1448	3.83
5	A'	1439	1412	5.00
6	A'	1410	1384	0.84
7	A'	1250	1227	3.94
8	A'	1194	1172	31.76
9	A'	1118	1097	89.86
10	A'	1027	1008	38.00
11	A'	791	776	59.55
12	A'	392	385	2.80
13	A'	239	235	9.90
14	A"	3100	3042	4.07
15	A"	2951	2896	41.74
16	A"	1253	1230	0.33
17	A"	1167	1145	0.32
18	A"	1026	1007	4.12
19	A"	784	769	0.35
20	A"	201	197	121.81
21	A"	123	121	25.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.964	-0.549	0.000
C2	0.000	0.605	0.000
Cl3	-1.673	0.006	0.000
O4	2.243	0.021	0.000
H5	0.766	-1.180	0.894
H6	0.766	-1.180	-0.894
H7	0.147	1.229	0.895
H8	0.147	1.229	-0.895
H9	2.898	-0.699	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5035	2.6948	1.4006	1.1119	1.1119	2.1516	2.1516	1.9399
C2	1.5035		1.7773	2.3176	2.1379	2.1379	1.1010	1.1010	3.1774
Cl3	2.6948	1.7773		3.9162	2.8559	2.8559	2.3686	2.3686	4.6252
O4	1.4006	2.3176	3.9162		2.1029	2.1029	2.5792	2.5792	0.9729
H5	1.1119	2.1379	2.8559	2.1029		1.7890	2.4864	3.0636	2.3614
H6	1.1119	2.1379	2.8559	2.1029	1.7890		3.0636	2.4864	2.3614
H7	2.1516	1.1010	2.3686	2.5792	2.4864	3.0636		1.7906	3.4759
H8	2.1516	1.1010	2.3686	2.5792	3.0636	2.4864	1.7906		3.4759
H9	1.9399	3.1774	4.6252	0.9729	2.3614	2.3614	3.4759	3.4759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.173	C1	C2	H7	110.444
C1	C2	H8	110.444	C1	O4	H9	108.288
C2	C1	O4	105.833	C2	C1	H5	108.736
C2	C1	H6	108.736	Cl3	C2	H7	108.458
Cl3	C2	H8	108.458	O4	C1	H5	113.147
O4	C1	H6	113.147	H5	C1	H6	107.113
H7	C2	H8	108.807

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

using model chemistry: LSDA/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	-0.042
2	C	-0.393
3	Cl	-0.056
4	O	-0.511
5	H	0.133
6	H	0.133
7	H	0.200
8	H	0.200
9	H	0.336

	x	y	z	Total
	1.947	-0.962	0.000	2.172
CHELPG
AIM
ESP

	x	y	z
x	6.949	0.124	0.000
y	0.124	4.748	0.000
z	0.000	0.000	4.213

<r²>	135.730
(<r²>)^1/2	11.650

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

using model chemistry: LSDA/6-31G**

States and conformations

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