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	hartrees
Energy at 0K	-1035.872225
Energy at 298.15K	-1035.873343
HF Energy	-1035.872225
Nuclear repulsion energy	239.851296

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3503	3357	69.62
2	A'	3162	3030	1.50
3	A'	2253	2159	13.99
4	A'	1253	1200	33.64
5	A'	1023	981	50.11
6	A'	710	680	39.10
7	A'	646	619	26.92
8	A'	459	440	5.86
9	A'	270	259	0.35
10	A'	198	189	2.74
11	A"	1201	1151	16.22
12	A"	752	721	185.85
13	A"	659	631	15.67
14	A"	453	434	0.02
15	A"	144	138	1.41

Atom	x (Å)	y (Å)	z (Å)
C1	-1.664	1.984	0.000
C2	-0.735	1.211	0.000
C3	0.388	0.302	0.000
Cl4	0.388	-0.720	1.475
Cl5	0.388	-0.720	-1.475
H6	-2.487	2.667	0.000
H7	1.342	0.836	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2085	2.6533	3.7016	3.7016	1.0695	3.2170
C2	1.2085		1.4448	2.6771	2.6771	2.2780	2.1102
C3	2.6533	1.4448		1.7949	1.7949	3.7228	1.0924
Cl4	3.7016	2.6771	1.7949		2.9500	4.6816	2.3466
Cl5	3.7016	2.6771	1.7949	2.9500		4.6816	2.3466
H6	1.0695	2.2780	3.7228	4.6816	4.6816		4.2436
H7	3.2170	2.1102	1.0924	2.3466	2.3466	4.2436

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.152	C2	C1	H6	179.889
C2	C3	Cl4	110.991	C2	C3	Cl5	110.991
C2	C3	H7	111.796	Cl4	C3	Cl5	110.530
Cl4	C3	H7	106.165	Cl5	C3	H7	106.165

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.617
2	C	0.436
3	C	-0.771
4	Cl	0.054
5	Cl	0.054
6	H	-0.497
7	H	0.107

	x	y	z	Total
	-0.276	1.833	0.000	1.854
CHELPG
AIM
ESP

	x	y	z
x	9.003	-2.415	0.000
y	-2.415	9.893	0.000
z	0.000	0.000	9.700

<r²>	191.814
(<r²>)^1/2	13.850

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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