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	hartrees
Energy at 0K	-1034.348077
Energy at 298.15K	-1034.348796
HF Energy	-1033.643641
Nuclear repulsion energy	214.804715

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3103	2976
2	A'	2320	2226
3	A'	1514	1452
4	A'	1343	1288
5	A'	1125	1079
6	A'	742	712
7	A'	627	601
8	A'	365	350
9	A'	231	222
10	A'	91	88
11	A"	3158	3029
12	A"	1226	1176
13	A"	939	901
14	A"	180	173
15	A"	170	163

Atom	x (Å)	y (Å)	z (Å)
C1	1.192	0.229	0.000
C2	0.000	0.473	0.000
C3	-1.404	0.881	0.000
Cl4	2.791	-0.199	0.000
Cl5	-2.524	-0.533	0.000
H6	-1.637	1.473	0.891
H7	-1.637	1.473	-0.891

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2167	2.6768	1.6559	3.7932	3.2160	3.2160
C2	1.2167		1.4622	2.8713	2.7171	2.1148	2.1148
C3	2.6768	1.4622		4.3325	1.8035	1.0948	1.0948
Cl4	1.6559	2.8713	4.3325		5.3257	4.8167	4.8167
Cl5	3.7932	2.7171	1.8035	5.3257		2.3676	2.3676
H6	3.2160	2.1148	1.0948	4.8167	2.3676		1.7817
H7	3.2160	2.1148	1.0948	4.8167	2.3676	1.7817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	175.391	C2	C1	Cl4	176.564
C2	C3	Cl5	112.191	C2	C3	H6	110.778
C2	C3	H7	110.778	Cl5	C3	H6	107.000
Cl5	C3	H7	107.000	H6	C3	H7	108.921

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

using model chemistry: QCISD(T)/6-31G*

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)/6-31G*

States and conformations

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