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	hartrees
Energy at 0K	-614.635148
Energy at 298.15K	-614.641118
HF Energy	-614.635148
Nuclear repulsion energy	159.767098

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3908	3732	59.08
2	A'	3107	2968	12.23
3	A'	3042	2905	29.20
4	A'	1530	1462	2.65
5	A'	1494	1427	4.61
6	A'	1455	1390	2.19
7	A'	1295	1237	2.36
8	A'	1233	1178	49.16
9	A'	1118	1068	95.97
10	A'	1043	996	15.31
11	A'	807	771	63.28
12	A'	398	381	2.54
13	A'	251	239	8.52
14	A"	3171	3029	4.43
15	A"	3083	2945	26.30
16	A"	1305	1246	0.01
17	A"	1208	1154	0.91
18	A"	1054	1007	2.40
19	A"	791	756	0.05
20	A"	270	258	121.77
21	A"	117	112	11.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.962	-0.555	0.000
C2	0.000	0.612	0.000
Cl3	-1.682	0.010	0.000
O4	2.258	0.009	0.000
H5	0.786	-1.170	0.887
H6	0.786	-1.170	-0.887
H7	0.135	1.223	0.887
H8	0.135	1.223	-0.887
H9	2.909	-0.695	0.000

	C1	C2	Cl3	O4	H5	H6	H7	H8	H9
C1		1.5122	2.7035	1.4136	1.0937	1.0937	2.1523	2.1523	1.9518
C2	1.5122		1.7858	2.3372	2.1399	2.1399	1.0859	1.0859	3.1890
Cl3	2.7035	1.7858		3.9398	2.8755	2.8755	2.3571	2.3571	4.6444
O4	1.4136	2.3372	3.9398		2.0847	2.0847	2.6019	2.6019	0.9590
H5	1.0937	2.1399	2.8755	2.0847		1.7739	2.4799	3.0494	2.3494
H6	1.0937	2.1399	2.8755	2.0847	1.7739		3.0494	2.4799	2.3494
H7	2.1523	1.0859	2.3571	2.6019	2.4799	3.0494		1.7748	3.4875
H8	2.1523	1.0859	2.3571	2.6019	3.0494	2.4799	1.7748		3.4875
H9	1.9518	3.1890	4.6444	0.9590	2.3494	2.3494	3.4875	3.4875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	109.838	C1	C2	H7	110.812
C1	C2	H8	110.812	C1	O4	H9	109.196
C2	C1	O4	105.987	C2	C1	H5	109.353
C2	C1	H6	109.353	Cl3	C2	H7	107.831
Cl3	C2	H8	107.831	O4	C1	H5	111.858
O4	C1	H6	111.858	H5	C1	H6	108.377
H7	C2	H8	109.622

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

using model chemistry: M06-2X/cc-pVTZ

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	-0.027
2	C	-0.185
3	Cl	-0.156
4	O	-0.386
5	H	0.097
6	H	0.097
7	H	0.154
8	H	0.154
9	H	0.252

	x	y	z	Total
	1.749	-1.005	0.000	2.017
CHELPG
AIM
ESP

	x	y	z
x	7.757	0.130	0.000
y	0.130	5.439	0.000
z	0.000	0.000	4.790

<r²>	137.160
(<r²>)^1/2	11.712

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

using model chemistry: M06-2X/cc-pVTZ

States and conformations

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