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	hartrees
Energy at 0K	-1034.418519
Energy at 298.15K	-1034.419598
HF Energy	-1033.729380
Nuclear repulsion energy	239.784128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3511	3328	62.96
2	A'	3194	3028	0.27
3	A'	2156	2043	17.56
4	A'	1289	1222	40.67
5	A'	1028	974	45.09
6	A'	732	694	64.15
7	A'	719	681	3.92
8	A'	455	431	3.85
9	A'	280	266	0.36
10	A'	219	208	4.21
11	A"	1274	1208	26.37
12	A"	786	745	173.58
13	A"	610	578	15.41
14	A"	413	391	0.11
15	A"	100	95	1.15

Atom	x (Å)	y (Å)	z (Å)
C1	-1.591	2.064	0.000
C2	-0.744	1.195	0.000
C3	0.377	0.286	0.000
Cl4	0.377	-0.731	1.476
Cl5	0.377	-0.731	-1.476
H6	-2.391	2.763	0.000
H7	1.315	0.832	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2134	2.6523	3.7238	3.7238	1.0624	3.1565
C2	1.2134		1.4434	2.6735	2.6735	2.2740	2.0907
C3	2.6523	1.4434		1.7929	1.7929	3.7146	1.0847
Cl4	3.7238	2.6735	1.7929		2.9523	4.6961	2.3454
Cl5	3.7238	2.6735	1.7929	2.9523		4.6961	2.3454
H6	1.0624	2.2740	3.7146	4.6961	4.6961		4.1788
H7	3.1565	2.0907	1.0847	2.3454	2.3454	4.1788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	173.316	C2	C1	H6	175.488
C2	C3	Cl4	110.939	C2	C3	Cl5	110.939
C2	C3	H7	110.785	Cl4	C3	Cl5	110.842
Cl4	C3	H7	106.582	Cl5	C3	H7	106.582

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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