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	hartrees
Energy at 0K	-1034.785422
Energy at 298.15K	-1034.786666
HF Energy	-1033.764798
Nuclear repulsion energy	217.743091

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3157	5.15
2	A'	2422	2422	63.56
3	A'	1511	1511	2.23
4	A'	1319	1319	45.04
5	A'	1146	1146	0.54
6	A'	766	766	51.18
7	A'	646	646	19.89
8	A'	460	460	0.08
9	A'	298	298	1.41
10	A'	92	92	1.04
11	A"	3197	3197	0.04
12	A"	1238	1238	0.32
13	A"	942	942	0.10
14	A"	396	396	0.05
15	A"	184	184	6.73

Atom	x (Å)	y (Å)	z (Å)
C1	1.157	0.222	0.000
C2	0.000	0.518	0.000
C3	-1.398	0.883	0.000
Cl4	2.743	-0.189	0.000
Cl5	-2.464	-0.555	0.000
H6	-1.650	1.456	0.882
H7	-1.650	1.456	-0.882

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1943	2.6396	1.6383	3.7033	3.1903	3.1903
C2	1.1943		1.4453	2.8326	2.6871	2.0927	2.0927
C3	2.6396	1.4453		4.2779	1.7894	1.0814	1.0814
Cl4	1.6383	2.8326	4.2779		5.2198	4.7726	4.7726
Cl5	3.7033	2.6871	1.7894	5.2198		2.3417	2.3417
H6	3.1903	2.0927	1.0814	4.7726	2.3417		1.7642
H7	3.1903	2.0927	1.0814	4.7726	2.3417	1.7642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.709	C2	C1	Cl4	179.836
C2	C3	Cl5	111.907	C2	C3	H6	111.011
C2	C3	H7	111.011	Cl5	C3	H6	106.703
Cl5	C3	H7	106.703	H6	C3	H7	109.312

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

using model chemistry: MP3=FULL/aug-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: MP3=FULL/aug-cc-pVTZ

States and conformations

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