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	hartrees
Energy at 0K	-1035.939234
Energy at 298.15K	-1035.940409
HF Energy	-1035.939234
Nuclear repulsion energy	239.552606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3471	3471	67.51
2	A'	3136	3136	0.85
3	A'	2230	2230	12.51
4	A'	1275	1275	29.40
5	A'	1005	1005	53.26
6	A'	707	707	62.54
7	A'	693	693	6.10
8	A'	459	459	7.10
9	A'	267	267	0.26
10	A'	215	215	3.08
11	A"	1213	1213	16.63
12	A"	717	717	204.50
13	A"	704	704	1.43
14	A"	462	462	0.39
15	A"	155	155	1.39

Atom	x (Å)	y (Å)	z (Å)
C1	-1.639	1.997	0.000
C2	-0.730	1.216	0.000
C3	0.383	0.302	0.000
Cl4	0.383	-0.723	1.483
Cl5	0.383	-0.723	-1.483
H6	-2.448	2.685	0.000
H7	1.334	0.823	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1982	2.6388	3.6999	3.6999	1.0622	3.1961
C2	1.1982		1.4408	2.6832	2.6832	2.2604	2.1013
C3	2.6388	1.4408		1.8025	1.8025	3.7010	1.0841
Cl4	3.6999	2.6832	1.8025		2.9652	4.6726	2.3437
Cl5	3.6999	2.6832	1.8025	2.9652		4.6726	2.3437
H6	1.0622	2.2604	3.7010	4.6726	4.6726		4.2158
H7	3.1961	2.1013	1.0841	2.3437	2.3437	4.2158

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.675	C2	C1	H6	179.616
C2	C3	Cl4	111.155	C2	C3	Cl5	111.155
C2	C3	H7	111.885	Cl4	C3	Cl5	110.675
Cl4	C3	H7	105.866	Cl5	C3	H7	105.866

All results from a given calculation for CHCl₂CCH (3,3-dichloropropyne)

using model chemistry: B3LYPultrafine/Def2TZVPP

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	0.154
2	C	-0.388
3	C	-0.014
4	Cl	-0.093
5	Cl	-0.093
6	H	0.265
7	H	0.169

	x	y	z	Total
	-0.217	1.777	0.000	1.790
CHELPG
AIM
ESP

	x	y	z
x	7.975	-2.535	0.000
y	-2.535	9.061	0.000
z	0.000	0.000	8.848

<r²>	192.331
(<r²>)^1/2	13.868

All results from a given calculation for CHCl2CCH (3,3-dichloropropyne)

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

All results from a given calculation for CHCl₂CCH (3,3-dichloropropyne)