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	hartrees
Energy at 0K	-1529.693957
Energy at 298.15K	-1529.695788
HF Energy	-1529.693957
Nuclear repulsion energy	434.618795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	2896	26.40
2	A'	2049	1861	226.19
3	A'	1516	1378	22.10
4	A'	1153	1047	31.61
5	A'	959	871	108.22
6	A'	687	624	79.85
7	A'	482	438	2.81
8	A'	347	315	3.77
9	A'	300	272	1.51
10	A'	224	203	3.58
11	A"	1147	1042	29.30
12	A"	835	758	147.12
13	A"	356	323	3.54
14	A"	274	249	1.86
15	A"	93	84	9.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.047	0.036	0.000
C2	0.918	-1.235	0.000
O3	0.488	-2.320	0.000
Cl4	-1.664	-0.341	0.000
Cl5	0.488	0.957	1.452
Cl6	0.488	0.957	-1.452
H7	1.984	-1.001	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5408	2.3973	1.7514	1.7754	1.7754	2.1974
C2	1.5408		1.1678	2.7324	2.6641	2.6641	1.0911
O3	2.3973	1.1678		2.9240	3.5850	3.5850	1.9946
Cl4	1.7514	2.7324	2.9240		2.9025	2.9025	3.7071
Cl5	1.7754	2.6641	3.5850	2.9025		2.9034	2.8600
Cl6	1.7754	2.6641	3.5850	2.9025	2.9034		2.8600
H7	2.1974	1.0911	1.9946	3.7071	2.8600	2.8600

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.942	C1	C2	H7	112.084
C2	C1	Cl4	112.032	C2	C1	Cl5	106.695
C2	C1	Cl6	106.695	O3	C2	H7	123.974
Cl4	C1	Cl5	110.772	Cl4	C1	Cl6	110.772
Cl5	C1	Cl6	109.709

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: HF/6-311G**

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	-0.366
2	C	0.408
3	O	-0.310
4	Cl	0.067
5	Cl	0.035
6	Cl	0.035
7	H	0.131

	x	y	z	Total
	1.437	1.015	0.000	1.759
CHELPG
AIM
ESP

	x	y	z
x	7.560	1.002	0.000
y	1.002	7.348	0.000
z	0.000	0.000	7.482

<r²>	259.295
(<r²>)^1/2	16.103

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)