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	hartrees
Energy at 0K	-910.964344
Energy at 298.15K	-910.965960
HF Energy	-910.487157
Nuclear repulsion energy	393.235325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1859	1784	254.12
2	A'	1282	1230	99.31
3	A'	1246	1196	235.49
4	A'	928	891	258.82
5	A'	749	718	75.09
6	A'	584	561	7.15
7	A'	509	488	16.85
8	A'	398	382	0.11
9	A'	337	323	3.86
10	A'	196	188	1.48
11	A"	1207	1158	270.95
12	A"	713	684	4.41
13	A"	513	492	5.69
14	A"	235	225	3.76
15	A"	41	39	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.539	-0.692	0.000
C2	0.079	0.793	0.000
O3	0.824	1.710	0.000
F4	1.860	-0.742	0.000
F5	0.079	-1.314	1.084
F6	0.079	-1.314	-1.084
Cl7	-1.674	0.944	0.000

	C1	C2	O3	F4	F5	F6	Cl7
C1		1.5546	2.4183	1.3228	1.3320	1.3320	2.7514
C2	1.5546		1.1813	2.3522	2.3695	2.3695	1.7591
O3	2.4183	1.1813		2.6620	3.2971	3.2971	2.6129
F4	1.3228	2.3522	2.6620		2.1627	2.1627	3.9160
F5	1.3320	2.3695	3.2971	2.1627		2.1690	3.0565
F6	1.3320	2.3695	3.2971	2.1627	2.1690		3.0565
Cl7	2.7514	1.7591	2.6129	3.9160	3.0565	3.0565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.660	C1	C2	Cl7	112.116
C2	C1	F4	109.405	C2	C1	F5	110.101
C2	C1	F6	110.101	O3	C2	Cl7	124.224
F4	C1	F5	109.101	F4	C1	F6	109.101
F5	C1	F6	109.009

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

using model chemistry: B2PLYP/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	0.598
2	C	0.173
3	O	-0.179
4	F	-0.161
5	F	-0.175
6	F	-0.175
7	Cl	-0.082

	x	y	z
x	7.501	-0.022	0.000
y	-0.022	5.457	0.000
z	0.000	0.000	4.201

<r²>	216.334
(<r²>)^1/2	14.708

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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