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	hartrees
Energy at 0K	-1522.646034
Energy at 298.15K	-1522.647299
HF Energy	-1522.157715
Nuclear repulsion energy	415.173696

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3022	2929	25.26
2	A'	1683	1631	54.10
3	A'	1433	1389	7.03
4	A'	996	965	30.42
5	A'	823	798	69.82
6	A'	596	578	61.25
7	A'	397	385	3.40
8	A'	291	282	3.37
9	A'	247	240	3.11
10	A'	197	191	1.68
11	A"	1031	1000	30.28
12	A"	691	670	100.87
13	A"	316	307	1.70
14	A"	221	214	1.46
15	A"	87	84	6.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.066	0.017	0.000
C2	0.950	-1.246	0.000
O3	0.509	-2.396	0.000
Cl4	-1.734	-0.414	0.000
Cl5	0.509	1.017	1.530
Cl6	0.509	1.017	-1.530
H7	2.019	-0.986	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5422	2.4534	1.8507	1.8805	1.8805	2.1959
C2	1.5422		1.2315	2.8106	2.7670	2.7670	1.1003
O3	2.4534	1.2315		2.9934	3.7399	3.7399	2.0664
Cl4	1.8507	2.8106	2.9934		3.0689	3.0689	3.7968
Cl5	1.8805	2.7670	3.7399	3.0689		3.0596	2.9379
Cl6	1.8805	2.7670	3.7399	3.0689	3.0596		2.9379
H7	2.1959	1.1003	2.0664	3.7968	2.9379	2.9379

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.999	C1	C2	H7	111.306
C2	C1	Cl4	111.542	C2	C1	Cl5	107.474
C2	C1	Cl6	107.474	O3	C2	H7	124.695
Cl4	C1	Cl5	110.670	Cl4	C1	Cl6	110.670
Cl5	C1	Cl6	108.881

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: QCISD/3-21G

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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All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: QCISD/3-21G

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)