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	hartrees
Energy at 0K	-1529.907532
Energy at 298.15K	-1529.908798
HF Energy	-1529.426106
Nuclear repulsion energy	415.483770

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3052	2941	20.53
2	A'	1677	1616	72.00
3	A'	1423	1371	7.93
4	A'	1047	1009	19.33
5	A'	819	789	72.52
6	A'	589	568	65.82
7	A'	406	392	3.00
8	A'	300	289	3.86
9	A'	259	250	2.92
10	A'	198	191	2.22
11	A"	1011	974	29.95
12	A"	671	646	104.11
13	A"	316	304	1.46
14	A"	227	219	1.65
15	A"	73	70	9.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.066	0.012	0.000
C2	0.952	-1.247	0.000
O3	0.509	-2.404	0.000
Cl4	-1.737	-0.391	0.000
Cl5	0.509	1.009	1.528
Cl6	0.509	1.009	-1.528
H7	2.030	-1.015	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5392	2.4569	1.8473	1.8772	1.8772	2.2162
C2	1.5392		1.2398	2.8213	2.7600	2.7600	1.1025
O3	2.4569	1.2398		3.0158	3.7398	3.7398	2.0600
Cl4	1.8473	2.8213	3.0158		3.0558	3.0558	3.8178
Cl5	1.8772	2.7600	3.7398	3.0558		3.0553	2.9570
Cl6	1.8772	2.7600	3.7398	3.0558	3.0553		2.9570
H7	2.2162	1.1025	2.0600	3.8178	2.9570	2.9570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.925	C1	C2	H7	113.017
C2	C1	Cl4	112.519	C2	C1	Cl5	107.367
C2	C1	Cl6	107.367	O3	C2	H7	123.058
Cl4	C1	Cl5	110.260	Cl4	C1	Cl6	110.260
Cl5	C1	Cl6	108.938

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: QCISD/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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All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: QCISD/6-31G

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)