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	hartrees
Energy at 0K	-1035.474823
Energy at 298.15K	-1035.476070
HF Energy	-1035.474823
Nuclear repulsion energy	241.142913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3479	3345	70.80
2	A'	3144	3023	1.82
3	A'	2248	2162	11.39
4	A'	1272	1223	29.56
5	A'	1020	981	47.23
6	A'	720	693	47.20
7	A'	704	677	15.42
8	A'	470	452	6.03
9	A'	271	261	0.31
10	A'	214	206	3.23
11	A"	1215	1168	15.53
12	A"	761	731	177.25
13	A"	712	685	18.04
14	A"	472	454	0.07
15	A"	154	148	1.36

Atom	x (Å)	y (Å)	z (Å)
C1	-1.645	1.980	0.000
C2	-0.733	1.204	0.000
C3	0.385	0.297	0.000
Cl4	0.385	-0.717	1.469
Cl5	0.385	-0.717	-1.469
H6	-2.461	2.663	0.000
H7	1.332	0.830	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1977	2.6373	3.6815	3.6815	1.0641	3.1916
C2	1.1977		1.4397	2.6642	2.6642	2.2618	2.0981
C3	2.6373	1.4397		1.7845	1.7845	3.7014	1.0865
Cl4	3.6815	2.6642	1.7845		2.9371	4.6565	2.3336
Cl5	3.6815	2.6642	1.7845	2.9371		4.6565	2.3336
H6	1.0641	2.2618	3.7014	4.6565	4.6565		4.2128
H7	3.1916	2.0981	1.0865	2.3336	2.3336	4.2128

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.720	C2	C1	H6	179.564
C2	C3	Cl4	110.989	C2	C3	Cl5	110.989
C2	C3	H7	111.544	Cl4	C3	Cl5	110.760
Cl4	C3	H7	106.180	Cl5	C3	H7	106.180

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

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	-1.287
2	C	0.762
3	C	0.201
4	Cl	-0.210
5	Cl	-0.210
6	H	0.508
7	H	0.236

	x	y	z	Total
	-0.236	1.765	0.000	1.781
CHELPG
AIM
ESP

	x	y	z
x	9.054	-2.352	0.000
y	-2.352	9.963	0.000
z	0.000	0.000	9.759

<r²>	190.109
(<r²>)^1/2	13.788

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

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