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	hartrees
Energy at 0K	-1029.003408
Energy at 298.15K	-1029.004430
HF Energy	-1028.632443
Nuclear repulsion energy	231.886337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3482	3324	50.68
2	A'	3234	3087	0.47
3	A'	2149	2051	37.15
4	A'	1316	1256	22.30
5	A'	1005	960	66.26
6	A'	692	661	56.30
7	A'	651	621	17.92
8	A'	430	410	4.60
9	A'	251	240	0.15
10	A'	212	202	4.17
11	A"	1209	1154	25.39
12	A"	716	684	190.13
13	A"	650	620	6.15
14	A"	438	418	0.01
15	A"	137	131	1.06

Atom	x (Å)	y (Å)	z (Å)
C1	-1.665	2.051	0.000
C2	-0.747	1.245	0.000
C3	0.390	0.358	0.000
Cl4	0.390	-0.750	1.540
Cl5	0.390	-0.750	-1.540
H6	-2.490	2.724	0.000
H7	1.351	0.862	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2215	2.6627	3.8003	3.8003	1.0650	3.2419
C2	1.2215		1.4423	2.7650	2.7650	2.2861	2.1331
C3	2.6627	1.4423		1.8972	1.8972	3.7276	1.0853
Cl4	3.8003	2.7650	1.8972		3.0799	4.7685	2.4278
Cl5	3.8003	2.7650	1.8972	3.0799		4.7685	2.4278
H6	1.0650	2.2861	3.7276	4.7685	4.7685		4.2689
H7	3.2419	2.1331	1.0853	2.4278	2.4278	4.2689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.632	C2	C1	H6	177.876
C2	C3	Cl4	111.051	C2	C3	Cl5	111.051
C2	C3	H7	114.374	Cl4	C3	Cl5	108.526
Cl4	C3	H7	105.740	Cl5	C3	H7	105.740

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

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

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