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	hartrees
Energy at 0K	-1034.437540
Energy at 298.15K	-1034.438600
HF Energy	-1033.694552
Nuclear repulsion energy	214.009705

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3103	2989
2	A'	2302	2217
3	A'	1467	1413
4	A'	1295	1247
5	A'	1121	1080
6	A'	738	711
7	A'	624	601
8	A'	413	397
9	A'	277	267
10	A'	94	91
11	A"	3164	3048
12	A"	1196	1152
13	A"	912	878
14	A"	333	321
15	A"	179	172

Atom	x (Å)	y (Å)	z (Å)
C1	1.190	0.206	0.000
C2	0.000	0.501	0.000
C3	-1.413	0.902	0.000
Cl4	2.797	-0.218	0.000
Cl5	-2.524	-0.526	0.000
H6	-1.650	1.495	0.897
H7	-1.650	1.495	-0.897

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2258	2.6937	1.6623	3.7854	3.2452	3.2452
C2	1.2258		1.4683	2.8880	2.7251	2.1251	2.1251
C3	2.6937	1.4683		4.3560	1.8094	1.1016	1.1016
Cl4	1.6623	2.8880	4.3560		5.3304	4.8493	4.8493
Cl5	3.7854	2.7251	1.8094	5.3304		2.3778	2.3778
H6	3.2452	2.1251	1.1016	4.8493	2.3778		1.7944
H7	3.2452	2.1251	1.1016	4.8493	2.3778	1.7944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.093	C2	C1	Cl4	179.179
C2	C3	Cl5	112.071	C2	C3	H6	110.754
C2	C3	H7	110.754	Cl5	C3	H6	107.018
Cl5	C3	H7	107.018	H6	C3	H7	109.062

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

using model chemistry: CCSD(T)=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: CCSD(T)=FULL/cc-pVDZ

States and conformations

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