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	hartrees
Energy at 0K	-451.521906
Energy at 298.15K	-451.524437
HF Energy	-451.521906
Nuclear repulsion energy	253.605217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3033	3033	39.93
2	A'	1932	1932	97.93
3	A'	1419	1419	56.37
4	A'	1361	1361	173.59
5	A'	1254	1254	207.92
6	A'	869	869	37.05
7	A'	722	722	42.06
8	A'	538	538	18.12
9	A'	440	440	4.57
10	A'	260	260	6.62
11	A"	1248	1248	319.73
12	A"	999	999	10.14
13	A"	540	540	2.03
14	A"	323	323	1.21
15	A"	98	98	14.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.021	0.358	0.000
C2	0.501	-1.099	0.000
O3	-0.261	-2.011	0.000
F4	-1.296	0.449	0.000
F5	0.501	0.983	1.080
F6	0.501	0.983	-1.080
H7	1.600	-1.205	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5345	2.3863	1.3205	1.3371	1.3371	2.2218
C2	1.5345		1.1888	2.3720	2.3459	2.3459	1.1041
O3	2.3863	1.1888		2.6687	3.2734	3.2734	2.0286
F4	1.3205	2.3720	2.6687		2.1641	2.1641	3.3351
F5	1.3371	2.3459	3.2734	2.1641		2.1606	2.6763
F6	1.3371	2.3459	3.2734	2.1641	2.1606		2.6763
H7	2.2218	1.1041	2.0286	3.3351	2.6763	2.6763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	121.878	C1	C2	H7	113.716
C2	C1	F4	112.149	C2	C1	F5	109.369
C2	C1	F6	109.369	O3	C2	H7	124.407
F4	C1	F5	109.033	F4	C1	F6	109.033
F5	C1	F6	107.788

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: M06-2X/6-311G**

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	0.621
2	C	0.102
3	O	-0.248
4	F	-0.189
5	F	-0.213
6	F	-0.213
7	H	0.139

	x	y	z	Total
	1.737	0.016	0.000	1.737
CHELPG
AIM
ESP

	x	y	z
x	3.716	0.381	0.000
y	0.381	3.811	0.000
z	0.000	0.000	2.752

<r²>	126.679
(<r²>)^1/2	11.255

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: M06-2X/6-311G**

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)