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	hartrees
Energy at 0K	-1035.912602
Energy at 298.15K	-1035.913669
HF Energy	-1035.912602
Nuclear repulsion energy	238.484895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3466	3349	52.11
2	A'	3150	3044	1.24
3	A'	2232	2157	24.27
4	A'	1289	1245	38.68
5	A'	1012	978	61.65
6	A'	697	673	56.44
7	A'	646	624	15.39
8	A'	443	428	8.05
9	A'	270	261	0.36
10	A'	205	198	3.13
11	A"	1242	1200	23.01
12	A"	706	682	245.98
13	A"	655	632	0.29
14	A"	442	427	0.55
15	A"	149	144	1.70

Atom	x (Å)	y (Å)	z (Å)
C1	-1.622	2.023	0.000
C2	-0.730	1.219	0.000
C3	0.380	0.304	0.000
Cl4	0.380	-0.730	1.492
Cl5	0.380	-0.730	-1.492
H6	-2.429	2.716	0.000
H7	1.334	0.822	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1999	2.6385	3.7160	3.7160	1.0646	3.1904
C2	1.1999		1.4393	2.6939	2.6939	2.2643	2.1025
C3	2.6385	1.4393		1.8147	1.8147	3.7031	1.0856
Cl4	3.7160	2.6939	1.8147		2.9831	4.6898	2.3544
Cl5	3.7160	2.6939	1.8147	2.9831		4.6898	2.3544
H6	1.0646	2.2643	3.7031	4.6898	4.6898		4.2132
H7	3.1904	2.1025	1.0856	2.3544	2.3544	4.2132

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.470	C2	C1	H6	178.645
C2	C3	Cl4	111.241	C2	C3	Cl5	111.241
C2	C3	H7	111.993	Cl4	C3	Cl5	110.554
Cl4	C3	H7	105.776	Cl5	C3	H7	105.776

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

using model chemistry: B3LYP/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	-0.221
2	C	0.211
3	C	-0.591
4	Cl	0.004
5	Cl	0.004
6	H	0.265
7	H	0.328

	x	y	z	Total
	-0.325	2.163	0.000	2.187
CHELPG
AIM
ESP

	x	y	z
x	6.542	-2.772	0.000
y	-2.772	7.985	0.000
z	0.000	0.000	7.980

<r²>	194.162
(<r²>)^1/2	13.934

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

using model chemistry: B3LYP/6-311G*

States and conformations

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