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	hartrees
Energy at 0K	-1532.670735
Energy at 298.15K	-1532.672228
HF Energy	-1532.670735
Nuclear repulsion energy	433.174679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3029	2898	24.83
2	A'	1884	1802	175.23
3	A'	1390	1330	9.92
4	A'	1051	1006	33.13
5	A'	864	826	102.76
6	A'	635	608	70.33
7	A'	452	432	3.65
8	A'	319	305	4.25
9	A'	274	262	1.59
10	A'	201	192	3.40
11	A"	1023	978	28.62
12	A"	743	711	143.12
13	A"	325	311	3.37
14	A"	248	237	1.67
15	A"	84	81	6.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.037	0.046	0.000
C2	0.922	-1.218	0.000
O3	0.490	-2.331	0.000
Cl4	-1.666	-0.352	0.000
Cl5	0.490	0.960	1.458
Cl6	0.490	0.960	-1.458
H7	1.998	-0.971	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5431	2.4192	1.7492	1.7793	1.7793	2.2085
C2	1.5431		1.1938	2.7296	2.6566	2.6566	1.1033
O3	2.4192	1.1938		2.9264	3.5994	3.5994	2.0305
Cl4	1.7492	2.7296	2.9264		2.9147	2.9147	3.7157
Cl5	1.7793	2.6566	3.5994	2.9147		2.9152	2.8509
Cl6	1.7793	2.6566	3.5994	2.9147	2.9152		2.8509
H7	2.2085	1.1033	2.0305	3.7157	2.8509	2.8509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.744	C1	C2	H7	112.062
C2	C1	Cl4	111.863	C2	C1	Cl5	105.963
C2	C1	Cl6	105.963	O3	C2	H7	124.194
Cl4	C1	Cl5	111.387	Cl4	C1	Cl6	111.387
Cl5	C1	Cl6	110.007

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: B1B95/6-31+G**

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	-0.301
2	C	0.126
3	O	-0.293
4	Cl	0.128
5	Cl	0.080
6	Cl	0.080
7	H	0.180

	x	y	z	Total
	1.163	1.116	0.000	1.612
CHELPG
AIM
ESP

	x	y	z
x	9.143	0.826	0.000
y	0.826	9.385	0.000
z	0.000	0.000	8.989

<r²>	259.837
(<r²>)^1/2	16.119

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)