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	hartrees
Energy at 0K	-1034.274549
Energy at 298.15K	-1034.275898
HF Energy	-1033.697494
Nuclear repulsion energy	215.821128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	2958	10.09
2	A'	2457	2265	64.50
3	A'	1522	1403	1.48
4	A'	1354	1249	58.93
5	A'	1161	1070	0.12
6	A'	785	724	59.70
7	A'	660	609	22.21
8	A'	479	442	0.02
9	A'	309	285	0.88
10	A'	102	94	0.99
11	A"	3271	3016	0.79
12	A"	1249	1151	0.54
13	A"	956	881	0.12
14	A"	420	387	0.52
15	A"	197	181	6.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.171	0.218	0.000
C2	0.000	0.499	0.000
C3	-1.413	0.875	0.000
Cl4	2.776	-0.179	0.000
Cl5	-2.496	-0.555	0.000
H6	-1.655	1.461	0.890
H7	-1.655	1.461	-0.890

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2048	2.6666	1.6528	3.7481	3.2137	3.2137
C2	1.2048		1.4620	2.8576	2.7098	2.1111	2.1111
C3	2.6666	1.4620		4.3194	1.7946	1.0926	1.0926
Cl4	1.6528	2.8576	4.3194		5.2855	4.8080	4.8080
Cl5	3.7481	2.7098	1.7946	5.2855		2.3592	2.3592
H6	3.2137	2.1111	1.0926	4.8080	2.3592		1.7796
H7	3.2137	2.1111	1.0926	4.8080	2.3592	1.7796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.612	C2	C1	Cl4	179.644
C2	C3	Cl5	112.225	C2	C3	H6	110.627
C2	C3	H7	110.627	Cl5	C3	H6	107.078
Cl5	C3	H7	107.078	H6	C3	H7	109.050

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

using model chemistry: CISD/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: CISD/cc-pVDZ

States and conformations

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