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	hartrees
Energy at 0K	-445.162868
Energy at 298.15K	-445.164446
HF Energy	-445.162868
Nuclear repulsion energy	240.020793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	2831	26.50
2	A'	1824	1628	19.17
3	A'	1439	1285	43.27
4	A'	1297	1157	66.33
5	A'	1133	1011	72.54
6	A'	794	708	4.79
7	A'	638	570	24.50
8	A'	457	407	8.72
9	A'	372	332	2.12
10	A'	190	170	1.96
11	A"	1269	1132	119.20
12	A"	881	786	0.59
13	A"	455	406	1.33
14	A"	251	224	0.93
15	A"	29	26	4.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.027	0.391	0.000
C2	0.524	-1.171	0.000
O3	-0.258	-2.143	0.000
F4	-1.369	0.473	0.000
F5	0.524	1.046	1.139
F6	0.524	1.046	-1.139
H7	1.647	-1.266	0.000

	C1	C2	O3	F4	F5	F6	H7
C1		1.6392	2.5504	1.3982	1.4052	1.4052	2.3176
C2	1.6392		1.2479	2.5074	2.4928	2.4928	1.1272
O3	2.5504	1.2479		2.8428	3.4761	3.4761	2.0976
F4	1.3982	2.5074	2.8428		2.2824	2.2824	3.4817
F5	1.4052	2.4928	3.4761	2.2824		2.2788	2.8118
F6	1.4052	2.4928	3.4761	2.2824	2.2788		2.8118
H7	2.3176	1.1272	2.0976	3.4817	2.8118	2.8118

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.535	C1	C2	H7	112.491
C2	C1	F4	111.032	C2	C1	F5	109.696
C2	C1	F6	109.696	O3	C2	H7	123.974
F4	C1	F5	109.007	F4	C1	F6	109.007
F5	C1	F6	108.353

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)

using model chemistry: B3LYP/STO-3G

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	0.268
2	C	0.068
3	O	-0.141
4	F	-0.087
5	F	-0.092
6	F	-0.092
7	H	0.075

	x	y	z	Total
	1.032	0.228	0.000	1.057
CHELPG
AIM
ESP

	x	y	z
x	2.350	0.284	0.000
y	0.284	2.781	0.000
z	0.000	0.000	1.623

<r²>	136.999
(<r²>)^1/2	11.705

All results from a given calculation for CF3CHO (trifluoroacetaldehyde)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for CF₃CHO (trifluoroacetaldehyde)