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	hartrees
Energy at 0K	-451.368905
Energy at 298.15K	-451.371270
HF Energy	-451.368905
Nuclear repulsion energy	252.197930

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2982	2858	57.60
2	A'	1886	1808	84.96
3	A'	1417	1358	41.52
4	A'	1339	1283	143.34
5	A'	1232	1181	185.31
6	A'	854	819	36.13
7	A'	705	675	35.51
8	A'	522	500	15.53
9	A'	427	409	3.82
10	A'	249	238	6.11
11	A"	1225	1174	274.68
12	A"	985	944	9.78
13	A"	524	502	1.32
14	A"	302	289	0.96
15	A"	70	67	11.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.019	0.362	0.000
C2	0.503	-1.096	0.000
O3	-0.254	-2.028	0.000
F4	-1.306	0.451	0.000
F5	0.503	0.987	1.088
F6	0.503	0.987	-1.088
H7	1.607	-1.193	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.5368	2.4055	1.3277	1.3443	1.3443	2.2228
C2	1.5368		1.2002	2.3805	2.3496	2.3496	1.1080
O3	2.4055	1.2002		2.6928	3.2926	3.2926	2.0392
F4	1.3277	2.3805	2.6928		2.1778	2.1778	3.3448
F5	1.3443	2.3496	3.2926	2.1778		2.1753	2.6742
F6	1.3443	2.3496	3.2926	2.1778	2.1753		2.6742
H7	2.2228	1.1080	2.0392	3.3448	2.6742	2.6742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.535	C1	C2	H7	113.382
C2	C1	F4	112.202	C2	C1	F5	109.094
C2	C1	F6	109.094	O3	C2	H7	124.082
F4	C1	F5	109.177	F4	C1	F6	109.177
F5	C1	F6	108.005

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: B3PW91/6-31G**

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	0.773
2	C	0.195
3	O	-0.346
4	F	-0.240
5	F	-0.259
6	F	-0.259
7	H	0.137

	x	y	z	Total
	1.591	0.306	0.000	1.620
CHELPG
AIM
ESP

	x	y	z
x	3.824	0.341	0.000
y	0.341	4.034	0.000
z	0.000	0.000	2.781

<r²>	127.333
(<r²>)^1/2	11.284

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: B3PW91/6-31G**

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)