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	hartrees
Energy at 0K	-911.356452
Energy at 298.15K	-911.358021
HF Energy	-911.356452
Nuclear repulsion energy	391.226729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1894	1828	300.21
2	A'	1246	1203	107.40
3	A'	1213	1171	247.41
4	A'	913	882	274.74
5	A'	741	716	72.04
6	A'	578	558	6.95
7	A'	500	483	17.66
8	A'	396	382	0.26
9	A'	333	322	4.21
10	A'	195	189	1.55
11	A"	1174	1133	301.32
12	A"	703	678	5.28
13	A"	510	492	5.82
14	A"	234	226	4.33
15	A"	41	39	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.545	-0.691	0.000
C2	0.084	0.798	0.000
O3	0.825	1.713	0.000
F4	1.874	-0.750	0.000
F5	0.084	-1.320	1.089
F6	0.084	-1.320	-1.089
Cl7	-1.690	0.950	0.000

	C1	C2	O3	F4	F5	F6	Cl7
C1		1.5593	2.4209	1.3305	1.3388	1.3388	2.7728
C2	1.5593		1.1775	2.3669	2.3813	2.3813	1.7802
O3	2.4209	1.1775		2.6775	3.3066	3.3066	2.6281
F4	1.3305	2.3669	2.6775		2.1713	2.1713	3.9487
F5	1.3388	2.3813	3.3066	2.1713		2.1770	3.0794
F6	1.3388	2.3813	3.3066	2.1713	2.1770		3.0794
Cl7	2.7728	1.7802	2.6281	3.9487	3.0794	3.0794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.800	C1	C2	Cl7	112.090
C2	C1	F4	109.726	C2	C1	F5	110.274
C2	C1	F6	110.274	O3	C2	Cl7	124.110
F4	C1	F5	108.871	F4	C1	F6	108.871
F5	C1	F6	108.792

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

using model chemistry: B3LYP/TZVP

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	0.465
2	C	0.125
3	O	-0.157
4	F	-0.129
5	F	-0.138
6	F	-0.138
7	Cl	-0.028

	x	y	z	Total
	-0.652	-0.302	0.000	0.719
CHELPG
AIM
ESP

	x	y	z
x	7.537	0.024	0.000
y	0.024	5.381	0.000
z	0.000	0.000	4.105

<r²>	219.072
(<r²>)^1/2	14.801

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

using model chemistry: B3LYP/TZVP

States and conformations

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