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	hartrees
Energy at 0K	-910.924924
Energy at 298.15K	-910.926299
HF Energy	-910.924924
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1856	1820	259.27
2	A'	1230	1206	128.05
3	A'	1204	1181	192.42
4	A'	885	868	252.21
5	A'	713	699	79.02
6	A'	560	549	5.82
7	A'	477	468	20.05
8	A'	377	370	0.52
9	A'	324	318	5.36
10	A'	193	189	1.33
11	A"	1180	1157	263.10
12	A"	677	664	4.26
13	A"	487	477	4.69
14	A"	220	216	3.47
15	A"	31	30	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.550	-0.692	0.000
C2	0.084	0.797	0.000
O3	0.825	1.732	0.000
F4	1.890	-0.740	0.000
F5	0.084	-1.320	1.098
F6	0.084	-1.320	-1.098
Cl7	-1.702	0.938	0.000

	C1	C2	O3	F4	F5	F6	Cl7
C1		1.5604	2.4392	1.3414	1.3481	1.3481	2.7795
C2	1.5604		1.1925	2.3720	2.3855	2.3855	1.7916
O3	2.4392	1.1925		2.6916	3.3271	3.3271	2.6490
F4	1.3414	2.3720	2.6916		2.1919	2.1919	3.9647
F5	1.3481	2.3855	3.3271	2.1919		2.1961	3.0812
F6	1.3481	2.3855	3.3271	2.1919	2.1961		3.0812
Cl7	2.7795	1.7916	2.6490	3.9647	3.0812	3.0812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.577	C1	C2	Cl7	112.419
C2	C1	F4	108.968	C2	C1	F5	109.728
C2	C1	F6	109.728	O3	C2	Cl7	124.004
F4	C1	F5	109.487	F4	C1	F6	109.487
F5	C1	F6	109.426

All results from a given calculation for CF₃COCl (trifluoroacetyl chloride)

using model chemistry: B97D3/6-31G*

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	0.776
2	C	0.180
3	O	-0.295
4	F	-0.225
5	F	-0.228
6	F	-0.228
7	Cl	0.020

	x	y	z	Total
	-0.220	-0.658	0.000	0.694
CHELPG
AIM
ESP

	x	y	z
x	7.287	-0.090	0.000
y	-0.090	4.966	0.000
z	0.000	0.000	3.552

<r²>	219.654
(<r²>)^1/2	14.821

All results from a given calculation for CF3COCl (trifluoroacetyl chloride)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for CF₃COCl (trifluoroacetyl chloride)