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	hartrees
Energy at 0K	-1035.871461
Energy at 298.15K	-1035.872425
HF Energy	-1035.871461
Nuclear repulsion energy	236.435509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3398	3388	63.28
2	A'	3064	3054	0.63
3	A'	2153	2146	18.78
4	A'	1226	1222	30.94
5	A'	977	974	60.57
6	A'	664	662	58.76
7	A'	639	637	10.69
8	A'	430	429	9.87
9	A'	250	249	0.16
10	A'	204	203	2.72
11	A"	1159	1155	15.36
12	A"	658	656	142.04
13	A"	633	631	70.42
14	A"	428	427	6.54
15	A"	150	149	1.31

Atom	x (Å)	y (Å)	z (Å)
C1	-1.646	2.015	0.000
C2	-0.730	1.227	0.000
C3	0.384	0.316	0.000
Cl4	0.384	-0.732	1.510
Cl5	0.384	-0.732	-1.510
H6	-2.459	2.706	0.000
H7	1.349	0.822	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2083	2.6475	3.7346	3.7346	1.0669	3.2238
C2	1.2083		1.4395	2.7128	2.7128	2.2752	2.1179
C3	2.6475	1.4395		1.8378	1.8378	3.7144	1.0891
Cl4	3.7346	2.7128	1.8378		3.0199	4.7097	2.3714
Cl5	3.7346	2.7128	1.8378	3.0199		4.7097	2.3714
H6	1.0669	2.2752	3.7144	4.7097	4.7097		4.2486
H7	3.2238	2.1179	1.0891	2.3714	2.3714	4.2486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.583	C2	C1	H6	179.638
C2	C3	Cl4	111.156	C2	C3	Cl5	111.156
C2	C3	H7	113.041	Cl4	C3	Cl5	110.494
Cl4	C3	H7	105.354	Cl5	C3	H7	105.354

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

using model chemistry: BLYP/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	-0.148
2	C	0.115
3	C	-0.093
4	Cl	-0.088
5	Cl	-0.088
6	H	0.139
7	H	0.162

	x	y	z	Total
	-0.304	1.913	0.000	1.937
CHELPG
AIM
ESP

	x	y	z
x	8.013	-2.897	0.000
y	-2.897	9.271	0.000
z	0.000	0.000	9.115

<r²>	196.630
(<r²>)^1/2	14.022

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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