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	hartrees
Energy at 0K	-1529.692293
Energy at 298.15K	-1529.694110
HF Energy	-1529.692293
Nuclear repulsion energy	434.634491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	2751	31.99
2	A'	2051	1755	228.18
3	A'	1530	1309	22.13
4	A'	1155	988	31.61
5	A'	960	821	108.16
6	A'	687	588	79.76
7	A'	482	412	2.79
8	A'	346	296	3.70
9	A'	300	257	1.53
10	A'	223	191	3.58
11	A"	1144	979	28.94
12	A"	835	714	147.20
13	A"	356	305	3.49
14	A"	274	234	1.85
15	A"	93	80	9.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.046	0.036	0.000
C2	0.917	-1.234	0.000
O3	0.489	-2.321	0.000
Cl4	-1.664	-0.340	0.000
Cl5	0.489	0.957	1.452
Cl6	0.489	0.957	-1.452
H7	1.983	-1.004	0.000

	C1	C2	O3	Cl4	Cl5	Cl6	H7
C1		1.5402	2.3982	1.7513	1.7752	1.7752	2.1982
C2	1.5402		1.1678	2.7315	2.6631	2.6631	1.0901
O3	2.3982	1.1678		2.9253	3.5848	3.5848	1.9910
Cl4	1.7513	2.7315	2.9253		2.9027	2.9027	3.7066
Cl5	1.7752	2.6631	3.5848	2.9027		2.9036	2.8610
Cl6	1.7752	2.6631	3.5848	2.9027	2.9036		2.8610
H7	2.1982	1.0901	1.9910	3.7066	2.8610	2.8610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.070	C1	C2	H7	112.244
C2	C1	Cl4	112.008	C2	C1	Cl5	106.670
C2	C1	Cl6	106.670	O3	C2	H7	123.686
Cl4	C1	Cl5	110.794	Cl4	C1	Cl6	110.794
Cl5	C1	Cl6	109.736

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)

using model chemistry: ROHF/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	-0.357
2	C	0.295
3	O	-0.313
4	Cl	0.068
5	Cl	0.036
6	Cl	0.036
7	H	0.236

	x	y	z	Total
	1.428	1.019	0.000	1.755
CHELPG
AIM
ESP

<r²>	259.305
(<r²>)^1/2	16.103

All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: ROHF/6-311G*

States and conformations

All results from a given calculation for CCl₃CHO (trichloroacetaldehyde)