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	hartrees
Energy at 0K	-1034.912467
Energy at 298.15K	-1034.913701
HF Energy	-1033.776376
Nuclear repulsion energy	242.228637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3512	3358	67.61
2	A'	3178	3039	1.73
3	A'	2157	2063	14.26
4	A'	1295	1238	25.91
5	A'	1030	985	42.13
6	A'	733	701	31.65
7	A'	689	659	22.89
8	A'	470	449	4.03
9	A'	277	265	0.32
10	A'	207	198	2.74
11	A"	1240	1186	16.17
12	A"	799	764	148.05
13	A"	690	660	22.46
14	A"	472	451	0.65
15	A"	150	143	1.08

Atom	x (Å)	y (Å)	z (Å)
C1	-1.665	1.965	0.000
C2	-0.735	1.193	0.000
C3	0.389	0.297	0.000
Cl4	0.389	-0.712	1.456
Cl5	0.389	-0.712	-1.456
H6	-2.487	2.634	0.000
H7	1.328	0.835	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2084	2.6459	3.6749	3.6749	1.0594	3.1991
C2	1.2084		1.4377	2.6486	2.6486	2.2677	2.0937
C3	2.6459	1.4377		1.7718	1.7718	3.7053	1.0817
Cl4	3.6749	2.6486	1.7718		2.9126	4.6459	2.3226
Cl5	3.6749	2.6486	1.7718	2.9126		4.6459	2.3226
H6	1.0594	2.2677	3.7053	4.6459	4.6459		4.2172
H7	3.1991	2.0937	1.0817	2.3226	2.3226	4.2172

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.906	C2	C1	H6	179.515
C2	C3	Cl4	110.795	C2	C3	Cl5	110.795
C2	C3	H7	111.628	Cl4	C3	Cl5	110.561
Cl4	C3	H7	106.448	Cl5	C3	H7	106.448

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

using model chemistry: MP2=FULL/aug-cc-pVQZ

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

using model chemistry: MP2=FULL/aug-cc-pVQZ

States and conformations

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