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	hartrees
Energy at 0K	-1034.488925
Energy at 298.15K	-1034.489718
HF Energy	-1033.702357
Nuclear repulsion energy	213.443366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3089	2997
2	A'	2281	2213
3	A'	1453	1410
4	A'	1275	1237
5	A'	1112	1079
6	A'	705	684
7	A'	617	598
8	A'	364	353
9	A'	259	251
10	A'	81	78
11	A"	3152	3058
12	A"	1179	1143
13	A"	902	875
14	A"	244	236
15	A"	152	148

Atom	x (Å)	y (Å)	z (Å)
C1	1.197	0.208	0.000
C2	0.000	0.480	0.000
C3	-1.404	0.911	0.000
Cl4	2.805	-0.226	0.000
Cl5	-2.539	-0.515	0.000
H6	-1.639	1.496	0.901
H7	-1.639	1.496	-0.901

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2275	2.6945	1.6656	3.8059	3.2419	3.2419
C2	1.2275		1.4689	2.8926	2.7273	2.1280	2.1280
C3	2.6945	1.4689		4.3601	1.8228	1.0993	1.0993
Cl4	1.6656	2.8926	4.3601		5.3524	4.8499	4.8499
Cl5	3.8059	2.7273	1.8228	5.3524		2.3803	2.3803
H6	3.2419	2.1280	1.0993	4.8499	2.3803		1.8023
H7	3.2419	2.1280	1.0993	4.8499	2.3803	1.8023

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	175.704	C2	C1	Cl4	177.669
C2	C3	Cl5	111.449	C2	C3	H6	111.093
C2	C3	H7	111.093	Cl5	C3	H6	106.446
Cl5	C3	H7	106.446	H6	C3	H7	110.114

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

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

States and conformations

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