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	hartrees
Energy at 0K	-1034.511279
Energy at 298.15K	-1034.512425
HF Energy	-1033.668287
Nuclear repulsion energy	216.433211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	2973	6.30
2	A'	2375	2250	55.18
3	A'	1506	1427	0.91
4	A'	1325	1255	52.25
5	A'	1132	1072	0.46
6	A'	759	719	52.98
7	A'	633	599	19.91
8	A'	439	416	0.07
9	A'	288	273	0.74
10	A'	95	90	0.91
11	A"	3195	3027	0.16
12	A"	1222	1158	0.29
13	A"	935	886	0.22
14	A"	352	334	0.17
15	A"	185	175	5.21

Atom	x (Å)	y (Å)	z (Å)
C1	1.167	0.219	0.000
C2	0.000	0.518	0.000
C3	-1.408	0.890	0.000
Cl4	2.760	-0.193	0.000
Cl5	-2.479	-0.554	0.000
H6	-1.661	1.470	0.887
H7	-1.661	1.470	-0.887

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2045	2.6608	1.6454	3.7268	3.2162	3.2162
C2	1.2045		1.4563	2.8499	2.7012	2.1093	2.1093
C3	2.6608	1.4563		4.3062	1.7982	1.0892	1.0892
Cl4	1.6454	2.8499	4.3062		5.2513	4.8051	4.8051
Cl5	3.7268	2.7012	1.7982	5.2513		2.3564	2.3564
H6	3.2162	2.1093	1.0892	4.8051	2.3564		1.7742
H7	3.2162	2.1093	1.0892	4.8051	2.3564	1.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.610	C2	C1	Cl4	179.912
C2	C3	Cl5	111.770	C2	C3	H6	111.094
C2	C3	H7	111.094	Cl5	C3	H6	106.811
Cl5	C3	H7	106.811	H6	C3	H7	109.064

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

using model chemistry: QCISD/6-31G(2df,p)

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: QCISD/6-31G(2df,p)

States and conformations

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