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	hartrees
Energy at 0K	-908.619701
Energy at 298.15K	-908.621666
HF Energy	-908.619701
Nuclear repulsion energy	398.799130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2072	1878	339.69
2	A'	1436	1301	116.38
3	A'	1405	1274	294.45
4	A'	1030	934	311.19
5	A'	826	749	87.27
6	A'	641	581	9.79
7	A'	566	513	12.53
8	A'	445	403	0.50
9	A'	368	334	3.73
10	A'	211	192	1.64
11	A"	1371	1242	310.43
12	A"	793	719	7.75
13	A"	567	514	9.91
14	A"	259	235	5.62
15	A"	49	44	0.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.529	-0.693	0.000
C2	0.077	0.783	0.000
O3	0.819	1.671	0.000
F4	1.825	-0.765	0.000
F5	0.077	-1.308	1.061
F6	0.077	-1.308	-1.061
Cl7	-1.648	0.972	0.000

	C1	C2	O3	F4	F5	F6	Cl7
C1		1.5442	2.3826	1.2983	1.3068	1.3068	2.7405
C2	1.5442		1.1573	2.3354	2.3449	2.3449	1.7350
O3	2.3826	1.1573		2.6363	3.2485	3.2485	2.5640
F4	1.2983	2.3354	2.6363		2.1157	2.1157	3.8830
F5	1.3068	2.3449	3.2485	2.1157		2.1224	3.0492
F6	1.3068	2.3449	3.2485	2.1157	2.1224		3.0492
Cl7	2.7405	1.7350	2.5640	3.8830	3.0492	3.0492

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.113	C1	C2	Cl7	113.250
C2	C1	F4	110.186	C2	C1	F5	110.393
C2	C1	F6	110.393	O3	C2	Cl7	123.636
F4	C1	F5	108.608	F4	C1	F6	108.608
F5	C1	F6	108.598

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

using model chemistry: HF/Def2TZVPP

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	0.691
2	C	0.281
3	O	-0.270
4	F	-0.208
5	F	-0.220
6	F	-0.220
7	Cl	-0.053

	x	y	z	Total
	-0.880	-0.466	0.000	0.996
CHELPG
AIM
ESP

	x	y	z
x	6.754	0.026	0.000
y	0.026	5.227	0.000
z	0.000	0.000	4.160

<r²>	212.381
(<r²>)^1/2	14.573

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

using model chemistry: HF/Def2TZVPP

States and conformations

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