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	hartrees
Energy at 0K	-1034.437706
Energy at 298.15K	-1034.438572
HF Energy	-1033.703427
Nuclear repulsion energy	213.809498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3107	3009	8.29
2	A'	2329	2256	61.96
3	A'	1467	1421	1.23
4	A'	1296	1255	54.14
5	A'	1119	1084	0.29
6	A'	725	702	60.24
7	A'	622	602	18.00
8	A'	372	361	0.31
9	A'	259	251	0.79
10	A'	82	79	1.22
11	A"	3168	3068	0.13
12	A"	1194	1157	0.38
13	A"	917	888	0.02
14	A"	262	254	0.07
15	A"	164	159	6.31

Atom	x (Å)	y (Å)	z (Å)
C1	1.189	0.212	0.000
C2	0.000	0.492	0.000
C3	-1.412	0.903	0.000
Cl4	2.800	-0.212	0.000
Cl5	-2.528	-0.530	0.000
H6	-1.651	1.487	0.899
H7	-1.651	1.487	-0.899

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2214	2.6907	1.6664	3.7899	3.2398	3.2398
C2	1.2214		1.4703	2.8876	2.7265	2.1268	2.1268
C3	2.6907	1.4703		4.3572	1.8168	1.0985	1.0985
Cl4	1.6664	2.8876	4.3572		5.3375	4.8484	4.8484
Cl5	3.7899	2.7265	1.8168	5.3375		2.3764	2.3764
H6	3.2398	2.1268	1.0985	4.8484	2.3764		1.7987
H7	3.2398	2.1268	1.0985	4.8484	2.3764	1.7987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.002	C2	C1	Cl4	178.498
C2	C3	Cl5	111.656	C2	C3	H6	110.948
C2	C3	H7	110.948	Cl5	C3	H6	106.597
Cl5	C3	H7	106.597	H6	C3	H7	109.917

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

using model chemistry: QCISD/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/aug-cc-pVDZ

States and conformations

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