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	hartrees
Energy at 0K	-1035.769419
Energy at 298.15K	-1035.770522
HF Energy	-1035.769419
Nuclear repulsion energy	232.656852

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3492	3357	62.62
2	A'	3209	3085	1.16
3	A'	2206	2120	34.13
4	A'	1266	1217	29.80
5	A'	1023	983	75.46
6	A'	718	690	68.82
7	A'	669	644	28.68
8	A'	439	422	10.10
9	A'	253	243	0.21
10	A'	214	205	3.56
11	A"	1212	1165	12.60
12	A"	729	701	73.92
13	A"	681	655	156.32
14	A"	453	436	2.04
15	A"	157	151	1.25

Atom	x (Å)	y (Å)	z (Å)
C1	-1.665	2.039	0.000
C2	-0.734	1.249	0.000
C3	0.388	0.340	0.000
Cl4	0.388	-0.745	1.538
Cl5	0.388	-0.745	-1.538
H6	-2.483	2.725	0.000
H7	1.354	0.838	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2215	2.6650	3.7858	3.7858	1.0674	3.2491
C2	1.2215		1.4437	2.7566	2.7566	2.2889	2.1279
C3	2.6650	1.4437		1.8823	1.8823	3.7324	1.0870
Cl4	3.7858	2.7566	1.8823		3.0762	4.7592	2.4095
Cl5	3.7858	2.7566	1.8823	3.0762		4.7592	2.4095
H6	1.0674	2.2889	3.7324	4.7592	4.7592		4.2758
H7	3.2491	2.1279	1.0870	2.4095	2.4095	4.2758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.664	C2	C1	H6	179.650
C2	C3	Cl4	111.270	C2	C3	Cl5	111.270
C2	C3	H7	113.710	Cl4	C3	Cl5	109.602
Cl4	C3	H7	105.323	Cl5	C3	H7	105.323

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

using model chemistry: B3LYP/SDD

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	-0.393
2	C	0.382
3	C	-0.626
4	Cl	0.013
5	Cl	0.013
6	H	0.287
7	H	0.325

	x	y	z	Total
	-0.379	2.430	0.000	2.460
CHELPG
AIM
ESP

	x	y	z
x	5.902	-2.903	0.000
y	-2.903	7.359	0.000
z	0.000	0.000	7.335

<r²>	201.907
(<r²>)^1/2	14.209

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

using model chemistry: B3LYP/SDD

States and conformations

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