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	hartrees
Energy at 0K	-1035.810845
Energy at 298.15K	-1035.811627
HF Energy	-1035.810845
Nuclear repulsion energy	235.238990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3407	3401	66.85
2	A'	3066	3061	0.91
3	A'	2148	2144	20.11
4	A'	1194	1192	35.81
5	A'	977	976	60.48
6	A'	651	649	48.08
7	A'	572	571	23.46
8	A'	418	417	9.55
9	A'	246	246	0.17
10	A'	181	180	2.18
11	A"	1135	1133	15.99
12	A"	641	640	219.52
13	A"	580	579
14	A"	405	404	4.00
15	A"	136	136	1.52

Atom	x (Å)	y (Å)	z (Å)
C1	-1.679	2.007	0.000
C2	-0.733	1.233	0.000
C3	0.390	0.322	0.000
Cl4	0.390	-0.732	1.515
Cl5	0.390	-0.732	-1.515
H6	-2.507	2.693	0.000
H7	1.363	0.833	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2218	2.6683	3.7522	3.7522	1.0756	3.2599
C2	1.2218		1.4465	2.7242	2.7242	2.2974	2.1332
C3	2.6683	1.4465		1.8459	1.8459	3.7439	1.0987
Cl4	3.7522	2.7242	1.8459		3.0308	4.7352	2.3859
Cl5	3.7522	2.7242	1.8459	3.0308		4.7352	2.3859
H6	1.0756	2.2974	3.7439	4.7352	4.7352		4.2933
H7	3.2599	2.1332	1.0987	2.3859	2.3859	4.2933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.814	C2	C1	H6	179.600
C2	C3	Cl4	111.093	C2	C3	Cl5	111.093
C2	C3	H7	113.184	Cl4	C3	Cl5	110.362
Cl4	C3	H7	105.416	Cl5	C3	H7	105.416

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

using model chemistry: BLYP/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	1.016
2	C	0.045
3	C	-0.167
4	Cl	0.005
5	Cl	0.005
6	H	-0.737
7	H	-0.166

	x	y	z	Total
	-0.374	1.967	0.000	2.002
CHELPG
AIM
ESP

	x	y	z
x	9.668	-2.790	0.000
y	-2.790	10.753	0.000
z	0.000	0.000	10.617

<r²>	198.531
(<r²>)^1/2	14.090

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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