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	hartrees
Energy at 0K	-613.435627
Energy at 298.15K	-613.438859
Nuclear repulsion energy	148.972334

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3061	3.49
2	A'	3083	2949	0.27
3	A'	1910	1827	348.47
4	A'	1461	1397	14.52
5	A'	1386	1326	31.93
6	A'	1120	1071	181.76
7	A'	970	928	46.78
8	A'	615	588	136.35
9	A'	447	428	17.46
10	A'	343	328	1.37
11	A"	3168	3031	0.05
12	A"	1464	1400	14.68
13	A"	1037	992	3.55
14	A"	519	496	1.57
15	A"	127	121	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.527	0.000
C2	1.481	0.728	0.000
O3	-0.845	1.361	0.000
Cl4	-0.450	-1.218	0.000
H5	1.699	1.795	0.000
H6	1.915	0.249	0.880
H7	1.915	0.249	-0.880

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4946	1.1876	1.8018	2.1197	2.1255	2.1255
C2	1.4946		2.4110	2.7414	1.0890	1.0917	1.0917
O3	1.1876	2.4110		2.6090	2.5805	3.1030	3.1030
Cl4	1.8018	2.7414	2.6090		3.7004	2.9189	2.9189
H5	2.1197	1.0890	2.5805	3.7004		1.7917	1.7917
H6	2.1255	1.0917	3.1030	2.9189	1.7917		1.7604
H7	2.1255	1.0917	3.1030	2.9189	1.7917	1.7604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.250	C1	C2	H6	109.553
C1	C2	H7	109.553	C2	C1	O3	127.645
C2	C1	Cl4	112.197	O3	C1	Cl4	120.158
H5	C2	H6	110.499	H5	C2	H7	110.499
H6	C2	H7	107.463

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

using model chemistry: B1B95/6-31+G**

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	0.256
2	C	-0.590
3	O	-0.280
4	Cl	-0.000
5	H	0.200
6	H	0.207
7	H	0.207

	x	y	z	Total
	2.971	0.170	0.000	2.976
CHELPG
AIM
ESP

	x	y	z
x	5.762	0.294	0.000
y	0.294	7.504	0.000
z	0.000	0.000	4.011

<r²>	101.426
(<r²>)^1/2	10.071

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

using model chemistry: B1B95/6-31+G**

States and conformations

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