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	hartrees
Energy at 0K	-47.124867
Energy at 298.15K	-47.125546
HF Energy	-46.801285
Nuclear repulsion energy	69.271683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3452	3336	38.15
2	A'	3190	3082	4.62
3	A'	2066	1996	31.36
4	A'	1276	1233	42.92
5	A'	991	957	64.18
6	A'	678	655	84.45
7	A'	611	591	12.00
8	A'	397	384	4.85
9	A'	251	242	0.78
10	A'	114	110	1.89
11	A"	1239	1197	25.02
12	A"	715	691	199.94
13	A"	632	610	11.29
14	A"	387	374	0.02
15	A"	107	103	0.88

Atom	x (Å)	y (Å)	z (Å)
C1	-1.722	2.097	0.000
C2	-0.751	1.268	0.000
C3	0.400	0.326	0.000
Cl4	0.400	-0.758	1.550
Cl5	0.400	-0.758	-1.550
H6	-2.547	2.789	0.000
H7	1.371	0.849	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2765	2.7640	3.8806	3.8806	1.0762	3.3357
C2	1.2765		1.4876	2.7992	2.7992	2.3527	2.1635
C3	2.7640	1.4876		1.8921	1.8921	3.8402	1.1027
Cl4	3.8806	2.7992	1.8921		3.1008	4.8650	2.4351
Cl5	3.8806	2.7992	1.8921	3.1008		4.8650	2.4351
H6	1.0762	2.3527	3.8402	4.8650	4.8650		4.3717
H7	3.3357	2.1635	1.1027	2.4351	2.4351	4.3717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.792	C2	C1	H6	179.541
C2	C3	Cl4	111.273	C2	C3	Cl5	111.273
C2	C3	H7	112.433	Cl4	C3	Cl5	110.054
Cl4	C3	H7	105.767	Cl5	C3	H7	105.767

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

using model chemistry: MP2/CEP-31G

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/CEP-31G

States and conformations

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