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	hartrees
Energy at 0K	-613.433313
Energy at 298.15K	-613.436554
HF Energy	-613.433313
Nuclear repulsion energy	148.981876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3052	4.74
2	A'	3059	2952	0.31
3	A'	1895	1829	328.45
4	A'	1455	1404	12.67
5	A'	1381	1333	27.09
6	A'	1113	1074	154.79
7	A'	962	929	55.94
8	A'	606	585	129.32
9	A'	439	423	20.41
10	A'	342	330	1.79
11	A"	3134	3025	0.04
12	A"	1457	1406	13.24
13	A"	1040	1003	3.23
14	A"	521	503	1.51
15	A"	132	127	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.539	0.000
C2	1.480	0.724	0.000
O3	-0.842	1.365	0.000
Cl4	-0.451	-1.222	0.000
H5	1.708	1.788	0.000
H6	1.905	0.240	0.879
H7	1.905	0.240	-0.879

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4915	1.1793	1.8176	2.1162	2.1190	2.1190
C2	1.4915		2.4082	2.7414	1.0880	1.0900	1.0900
O3	1.1793	2.4082		2.6163	2.5846	3.0953	3.0953
Cl4	1.8176	2.7414	2.6163		3.7043	2.9085	2.9085
H5	2.1162	1.0880	2.5846	3.7043		1.7911	1.7911
H6	2.1190	1.0900	3.0953	2.9085	1.7911		1.7587
H7	2.1190	1.0900	3.0953	2.9085	1.7911	1.7587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.256	C1	C2	H6	109.359
C1	C2	H7	109.359	C2	C1	O3	128.383
C2	C1	Cl4	111.505	O3	C1	Cl4	120.112
H5	C2	H6	110.642	H5	C2	H7	110.642
H6	C2	H7	107.552

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

using model chemistry: B3PW91/aug-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	0.484
2	C	-0.546
3	O	-0.482
4	Cl	-0.230
5	H	0.229
6	H	0.273
7	H	0.273

	x	y	z	Total
	2.830	0.212	0.000	2.838
CHELPG
AIM
ESP

	x	y	z
x	6.700	0.424	0.000
y	0.424	8.053	0.000
z	0.000	0.000	4.911

<r²>	101.326
(<r²>)^1/2	10.066

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

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

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