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	hartrees
Energy at 0K	-1070.704568
Energy at 298.15K	-1070.707296
HF Energy	-1070.704568
Nuclear repulsion energy	264.783744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3360	2872	1.50
2	A'	3204	2738	36.62
3	A'	2045	1747	214.65
4	A'	1530	1307	9.35
5	A'	1350	1154	13.37
6	A'	1167	997	25.52
7	A'	861	736	37.15
8	A'	474	405	6.60
9	A'	359	306	31.13
10	A'	280	240	2.27
11	A"	1377	1177	38.61
12	A"	1140	974	18.43
13	A"	820	701	134.72
14	A"	308	263	2.97
15	A"	85	73	12.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.377	-0.012	0.000
C2	-0.171	1.407	0.000
H3	1.452	0.008	0.000
Cl4	-0.171	-0.842	1.466
Cl5	-0.171	-0.842	-1.466
O6	0.546	2.346	0.000
H7	-1.259	1.482	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5210	1.0752	1.7717	1.7717	2.3636	2.2155
C2	1.5210		2.1430	2.6848	2.6848	1.1808	1.0912
H3	1.0752	2.1430		2.3464	2.3464	2.5078	3.0863
Cl4	1.7717	2.6848	2.3464		2.9319	3.5812	2.9552
Cl5	1.7717	2.6848	2.3464	2.9319		3.5812	2.9552
O6	2.3636	1.1808	2.5078	3.5812	3.5812		2.0012
H7	2.2155	1.0912	3.0863	2.9552	2.9552	2.0012

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	121.536	C1	C2	H7	115.030
C2	C1	H3	110.083	C2	C1	Cl4	109.010
C2	C1	Cl5	109.010	H3	C1	Cl4	108.528
H3	C1	Cl5	108.528	Cl4	C1	Cl5	111.674
O6	C2	H7	123.433

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: ROHF/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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Number	Element	Mulliken
1	C	-0.375
2	C	0.416
3	H	0.250
4	Cl	0.001
5	Cl	0.001
6	O	-0.439
7	H	0.146

	x	y	z	Total
	-0.458	-0.612	0.000	0.765
CHELPG
AIM
ESP

<r²>	191.291
(<r²>)^1/2	13.831

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: ROHF/6-31G**

States and conformations

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)