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	hartrees
Energy at 0K	-609.157366
Energy at 298.15K	-609.160520
HF Energy	-608.780497
Nuclear repulsion energy	142.010472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3058	2.39
2	A'	3109	2969	2.12
3	A'	1837	1754	224.21
4	A'	1559	1488	16.05
5	A'	1479	1413	32.82
6	A'	1142	1090	101.86
7	A'	917	876	107.02
8	A'	526	502	151.85
9	A'	358	342	58.18
10	A'	320	306	2.81
11	A"	3196	3052	0.64
12	A"	1565	1494	14.93
13	A"	1124	1074	6.50
14	A"	504	481	1.99
15	A"	180	172	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.652	0.000
C2	1.502	0.756	0.000
O3	-0.894	1.458	0.000
Cl4	-0.438	-1.319	0.000
H5	1.794	1.809	0.000
H6	1.891	0.248	0.886
H7	1.891	0.248	-0.886

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5055	1.2034	2.0193	2.1344	2.1269	2.1269
C2	1.5055		2.4964	2.8402	1.0928	1.0928	1.0928
O3	1.2034	2.4964		2.8146	2.7102	3.1629	3.1629
Cl4	2.0193	2.8402	2.8146		3.8423	2.9428	2.9428
H5	2.1344	1.0928	2.7102	3.8423		1.7978	1.7978
H6	2.1269	1.0928	3.1629	2.9428	1.7978		1.7714
H7	2.1269	1.0928	3.1629	2.9428	1.7978	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.440	C1	C2	H6	108.844
C1	C2	H7	108.844	C2	C1	O3	134.000
C2	C1	Cl4	106.460	O3	C1	Cl4	119.540
H5	C2	H6	110.687	H5	C2	H7	110.687
H6	C2	H7	108.292

All results from a given calculation for CH₃COCl (Acetyl Chloride)

using model chemistry: MP2=FULL/3-21G

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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All results from a given calculation for CH3COCl (Acetyl Chloride)

using model chemistry: MP2=FULL/3-21G

States and conformations

All results from a given calculation for CH₃COCl (Acetyl Chloride)