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	hartrees
Energy at 0K	-451.457748
Energy at 298.15K	-451.460157
HF Energy	-451.457748
Nuclear repulsion energy	253.261321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2986	2870	55.36
2	A'	1904	1830	95.71
3	A'	1400	1346	49.77
4	A'	1346	1294	169.69
5	A'	1235	1187	200.90
6	A'	858	824	36.36
7	A'	711	684	36.94
8	A'	528	508	16.56
9	A'	433	416	4.29
10	A'	244	235	6.15
11	A"	1226	1178	305.99
12	A"	983	945	11.32
13	A"	530	510	1.74
14	A"	301	289	0.64
15	A"	78	75	11.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.022	0.358	0.000
C2	0.501	-1.096	0.000
O3	-0.259	-2.017	0.000
F4	-1.298	0.446	0.000
F5	0.501	0.986	1.081
F6	0.501	0.986	-1.081
H7	1.609	-1.196	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5307	2.3915	1.3224	1.3390	1.3390	2.2213
C2	1.5307		1.1943	2.3692	2.3456	2.3456	1.1126
O3	2.3915	1.1943		2.6733	3.2806	3.2806	2.0407
F4	1.3224	2.3692	2.6733		2.1668	2.1668	3.3386
F5	1.3390	2.3456	3.2806	2.1668		2.1627	2.6752
F6	1.3390	2.3456	3.2806	2.1668	2.1627		2.6752
H7	2.2213	1.1126	2.0407	3.3386	2.6752	2.6752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.229	C1	C2	H7	113.408
C2	C1	F4	112.073	C2	C1	F5	109.463
C2	C1	F6	109.463	O3	C2	H7	124.363
F4	C1	F5	109.009	F4	C1	F6	109.009
F5	C1	F6	107.723

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: B1B95/cc-pVDZ

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	0.464
2	C	0.122
3	O	-0.147
4	F	-0.141
5	F	-0.167
6	F	-0.167
7	H	0.035

	x	y	z	Total
	1.555	0.094	0.000	1.557
CHELPG
AIM
ESP

	x	y	z
x	3.722	0.334	0.000
y	0.334	3.821	0.000
z	0.000	0.000	2.666

<r²>	126.557
(<r²>)^1/2	11.250

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)