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	hartrees
Energy at 0K	-1034.803807
Energy at 298.15K	-1034.804942
HF Energy	-1033.760974
Nuclear repulsion energy	216.522260

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3105	2990
2	A'	2265	2181
3	A'	1489	1434
4	A'	1300	1252
5	A'	1125	1083
6	A'	741	714
7	A'	624	600
8	A'	432	416
9	A'	288	278
10	A'	94	90
11	A"	3141	3025
12	A"	1211	1166
13	A"	919	885
14	A"	360	346
15	A"	182	175

Atom	x (Å)	y (Å)	z (Å)
C1	1.171	0.207	0.000
C2	0.000	0.519	0.000
C3	-1.395	0.905	0.000
Cl4	2.757	-0.224	0.000
Cl5	-2.485	-0.526	0.000
H6	-1.640	1.484	0.884
H7	-1.640	1.484	-0.884

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2123	2.6595	1.6429	3.7293	3.2116	3.2116
C2	1.2123		1.4472	2.8552	2.6958	2.0979	2.0979
C3	2.6595	1.4472		4.3024	1.7993	1.0846	1.0846
Cl4	1.6429	2.8552	4.3024		5.2507	4.7987	4.7987
Cl5	3.7293	2.6958	1.7993	5.2507		2.3527	2.3527
H6	3.2116	2.0979	1.0846	4.7987	2.3527		1.7683
H7	3.2116	2.0979	1.0846	4.7987	2.3527	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.423	C2	C1	Cl4	179.705
C2	C3	Cl5	111.818	C2	C3	H6	111.105
C2	C3	H7	111.105	Cl5	C3	H6	106.701
Cl5	C3	H7	106.701	H6	C3	H7	109.209

All results from a given calculation for CH₂ClCCCl (1,3-dichloropropyne)

using model chemistry: MP4=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 CH2ClCCCl (1,3-dichloropropyne)

using model chemistry: MP4=FULL/cc-pVTZ

States and conformations

All results from a given calculation for CH₂ClCCCl (1,3-dichloropropyne)