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	hartrees
Energy at 0K	-1034.751866
Energy at 298.15K	-1034.753209
HF Energy	-1033.762249
Nuclear repulsion energy	241.561022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3535	3297	63.64
2	A'	3219	3002	0.95
3	A'	2298	2143	10.77
4	A'	1320	1231	25.69
5	A'	1036	966	40.88
6	A'	738	688	46.15
7	A'	720	671	10.80
8	A'	477	445	4.33
9	A'	282	263	0.26
10	A'	220	205	2.93
11	A"	1261	1176	17.92
12	A"	812	757	142.75
13	A"	732	682	25.31
14	A"	488	455	1.06
15	A"	159	148	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	-1.652	1.974	0.000
C2	-0.740	1.203	0.000
C3	0.387	0.297	0.000
Cl4	0.387	-0.715	1.464
Cl5	0.387	-0.715	-1.464
H6	-2.465	2.646	0.000
H7	1.318	0.836	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1939	2.6406	3.6790	3.6790	1.0546	3.1809
C2	1.1939		1.4469	2.6640	2.6640	2.2484	2.0908
C3	2.6406	1.4469		1.7799	1.7799	3.6951	1.0756
Cl4	3.6790	2.6640	1.7799		2.9284	4.6450	2.3272
Cl5	3.6790	2.6640	1.7799	2.9284		4.6450	2.3272
H6	1.0546	2.2484	3.6951	4.6450	4.6450		4.1938
H7	3.1809	2.0908	1.0756	2.3272	2.3272	4.1938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.633	C2	C1	H6	179.403
C2	C3	Cl4	110.876	C2	C3	Cl5	110.876
C2	C3	H7	111.110	Cl4	C3	Cl5	110.702
Cl4	C3	H7	106.555	Cl5	C3	H7	106.555

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

using model chemistry: MP3=FULL/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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All results from a given calculation for CHCl2CCH (3,3-dichloropropyne)

using model chemistry: MP3=FULL/cc-pVTZ

States and conformations

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