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	hartrees
Energy at 0K	-613.430507
Energy at 298.15K	-613.433605
Nuclear repulsion energy	145.802672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3079	3073	6.88
2	A'	2980	2974	0.70
3	A'	1806	1803	300.11
4	A'	1397	1394	11.55
5	A'	1324	1321	21.03
6	A'	1065	1063	128.46
7	A'	920	918	64.16
8	A'	565	564	121.16
9	A'	393	392	31.47
10	A'	328	327	2.71
11	A"	3052	3046	0.27
12	A"	1397	1395	11.70
13	A"	999	997	2.18
14	A"	495	494	1.04
15	A"	126	126	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.561	0.000
C2	1.496	0.760	0.000
O3	-0.866	1.388	0.000
Cl4	-0.449	-1.260	0.000
H5	1.719	1.839	0.000
H6	1.931	0.271	0.890
H7	1.931	0.271	-0.890

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5095	1.1974	1.8756	2.1423	2.1463	2.1463
C2	1.5095		2.4449	2.8039	1.1023	1.1044	1.1044
O3	1.1974	2.4449		2.6804	2.6249	3.1411	3.1411
Cl4	1.8756	2.8039	2.6804		3.7822	2.9668	2.9668
H5	2.1423	1.1023	2.6249	3.7822		1.8153	1.8153
H6	2.1463	1.1044	3.1411	2.9668	1.8153		1.7801
H7	2.1463	1.1044	3.1411	2.9668	1.8153	1.7801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.224	C1	C2	H6	109.409
C1	C2	H7	109.409	C2	C1	O3	128.794
C2	C1	Cl4	111.396	O3	C1	Cl4	119.810
H5	C2	H6	110.689	H5	C2	H7	110.689
H6	C2	H7	107.389

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

using model chemistry: BLYP/aug-cc-pVDZ

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	0.033
2	C	1.043
3	O	-0.308
4	Cl	-0.144
5	H	-0.283
6	H	-0.171
7	H	-0.171

	x	y	z	Total
	2.896	0.538	0.000	2.945
CHELPG
AIM
ESP

	x	y	z
x	7.115	0.539	0.000
y	0.539	8.789	0.000
z	0.000	0.000	5.090

<r²>	105.522
(<r²>)^1/2	10.272

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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