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	hartrees
Energy at 0K	-1034.438163
Energy at 298.15K	-1034.439216
HF Energy	-1033.694466
Nuclear repulsion energy	213.981554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3101	2974
2	A'	2298	2204
3	A'	1467	1407
4	A'	1294	1241
5	A'	1121	1075
6	A'	736	705
7	A'	624	598
8	A'	412	395
9	A'	276	265
10	A'	94	90
11	A"	3163	3033
12	A"	1196	1147
13	A"	912	874
14	A"	332	318
15	A"	179	172

Atom	x (Å)	y (Å)	z (Å)
C1	1.190	0.208	0.000
C2	0.000	0.504	0.000
C3	-1.413	0.902	0.000
Cl4	2.797	-0.217	0.000
Cl5	-2.523	-0.528	0.000
H6	-1.653	1.495	0.897
H7	-1.653	1.495	-0.897

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2262	2.6944	1.6619	3.7855	3.2470	3.2470
C2	1.2262		1.4685	2.8880	2.7263	2.1258	2.1258
C3	2.6944	1.4685		4.3563	1.8104	1.1018	1.1018
Cl4	1.6619	2.8880	4.3563		5.3292	4.8511	4.8511
Cl5	3.7855	2.7263	1.8104	5.3292		2.3781	2.3781
H6	3.2470	2.1258	1.1018	4.8511	2.3781		1.7948
H7	3.2470	2.1258	1.1018	4.8511	2.3781	1.7948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.238	C2	C1	Cl4	179.181
C2	C3	Cl5	112.074	C2	C3	H6	110.796
C2	C3	H7	110.796	Cl5	C3	H6	106.963
Cl5	C3	H7	106.963	H6	C3	H7	109.079

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

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

States and conformations

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