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	hartrees
Energy at 0K	-1034.439745
Energy at 298.15K	-1034.440778
HF Energy	-1033.693688
Nuclear repulsion energy	213.919906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3100	2992
2	A'	2250	2171
3	A'	1467	1416
4	A'	1294	1249
5	A'	1125	1086
6	A'	738	712
7	A'	622	601
8	A'	406	392
9	A'	273	263
10	A'	94	90
11	A"	3163	3052
12	A"	1196	1154
13	A"	912	881
14	A"	322	311
15	A"	179	172

Atom	x (Å)	y (Å)	z (Å)
C1	1.193	0.202	0.000
C2	0.000	0.504	0.000
C3	-1.410	0.908	0.000
Cl4	2.797	-0.230	0.000
Cl5	-2.527	-0.516	0.000
H6	-1.648	1.502	0.897
H7	-1.648	1.502	-0.897

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2310	2.6971	1.6607	3.7888	3.2507	3.2507
C2	1.2310		1.4664	2.8916	2.7250	2.1250	2.1250
C3	2.6971	1.4664		4.3578	1.8099	1.1022	1.1022
Cl4	1.6607	2.8916	4.3578		5.3313	4.8538	4.8538
Cl5	3.7888	2.7250	1.8099	5.3313		2.3775	2.3775
H6	3.2507	2.1250	1.1022	4.8538	2.3775		1.7940
H7	3.2507	2.1250	1.1022	4.8538	2.3775	1.7940

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.233	C2	C1	Cl4	179.131
C2	C3	Cl5	112.132	C2	C3	H6	110.854
C2	C3	H7	110.854	Cl5	C3	H6	106.935
Cl5	C3	H7	106.935	H6	C3	H7	108.950

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

using model chemistry: MP4=FULL/cc-pVDZ

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-pVDZ

States and conformations

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