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	hartrees
Energy at 0K	-1532.096564
Energy at 298.15K	-1532.088878
HF Energy	-1532.586713
Nuclear repulsion energy	428.543008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3008	2888	32.88
2	A'	1863	1789	147.94
3	A'	1401	1346	11.84
4	A'	1022	981	33.70
5	A'	832	799	105.03
6	A'	618	594	82.93
7	A'	434	416	5.02
8	A'	316	304	4.45
9	A'	269	259	1.15
10	A'	199	191	2.92
11	A"	1013	972	24.08
12	A"	700	672	159.61
13	A"	323	310	3.98
14	A"	245	235	1.12
15	A"	80	77	6.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.041	0.040	0.000
C2	0.929	-1.235	0.000
O3	0.496	-2.351	0.000
Cl4	-1.685	-0.354	0.000
Cl5	0.496	0.970	1.476
Cl6	0.496	0.970	-1.476
H7	2.006	-0.985	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5534	2.4337	1.7705	1.8029	1.8029	2.2162
C2	1.5534		1.1974	2.7584	2.6885	2.6885	1.1059
O3	2.4337	1.1974		2.9570	3.6342	3.6342	2.0368
Cl4	1.7705	2.7584	2.9570		2.9469	2.9469	3.7448
Cl5	1.8029	2.6885	3.6342	2.9469		2.9527	2.8782
Cl6	1.8029	2.6885	3.6342	2.9469	2.9527		2.8782
H7	2.2162	1.1059	2.0368	3.7448	2.8782	2.8782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.270	C1	C2	H7	111.484
C2	C1	Cl4	111.465	C2	C1	Cl5	106.114
C2	C1	Cl6	106.114	O3	C2	H7	124.246
Cl4	C1	Cl5	111.294	Cl4	C1	Cl6	111.294
Cl5	C1	Cl6	110.318

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: G3B3

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	-0.349
2	C	0.292
3	O	-0.316
4	Cl	0.091
5	Cl	0.055
6	Cl	0.055
7	H	0.172

	x	y	z	Total
	1.170	0.847	0.000	1.444
CHELPG
AIM
ESP

<r²>	264.543
(<r²>)^1/2	16.265

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: G3B3

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)