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	hartrees
Energy at 0K	-1034.323786
Energy at 298.15K	-1034.324628
HF Energy	-1033.644677
Nuclear repulsion energy	215.300830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	2974	10.78
2	A'	2368	2255	54.75
3	A'	1524	1451	0.81
4	A'	1357	1292	55.31
5	A'	1134	1080	0.87
6	A'	758	722	55.12
7	A'	633	603	19.41
8	A'	379	361	0.44
9	A'	241	229	0.26
10	A'	94	89	1.12
11	A"	3177	3026	1.82
12	A"	1238	1179	0.39
13	A"	947	902	0.40
14	A"	225	215	0.62
15	A"	177	169	5.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.183	0.225	0.000
C2	0.000	0.481	0.000
C3	-1.407	0.876	0.000
Cl4	2.785	-0.188	0.000
Cl5	-2.513	-0.543	0.000
H6	-1.643	1.466	0.889
H7	-1.643	1.466	-0.889

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2106	2.6710	1.6544	3.7746	3.2126	3.2126
C2	1.2106		1.4616	2.8645	2.7134	2.1123	2.1123
C3	2.6710	1.4616		4.3254	1.7985	1.0932	1.0932
Cl4	1.6544	2.8645	4.3254		5.3098	4.8103	4.8103
Cl5	3.7746	2.7134	1.7985	5.3098		2.3630	2.3630
H6	3.2126	2.1123	1.0932	4.8103	2.3630		1.7784
H7	3.2126	2.1123	1.0932	4.8103	2.3630	1.7784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.569	C2	C1	Cl4	177.796
C2	C3	Cl5	112.260	C2	C3	H6	110.712
C2	C3	H7	110.712	Cl5	C3	H6	107.068
Cl5	C3	H7	107.068	H6	C3	H7	108.851

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

using model chemistry: QCISD/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/6-31G*

States and conformations

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