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	hartrees
Energy at 0K	-1035.393730
Energy at 298.15K	-1035.394649
HF Energy	-1035.165360
Nuclear repulsion energy	215.535848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3132	10.40
2	A'	2329	2329	86.36
3	A'	1507	1507	0.66
4	A'	1325	1325	67.28
5	A'	1134	1134	0.59
6	A'	719	719	72.82
7	A'	630	630	27.40
8	A'	392	392	0.88
9	A'	254	254	0.33
10	A'	93	93	1.03
11	A"	3190	3190	1.18
12	A"	1219	1219	0.20
13	A"	932	932	0.58
14	A"	267	267	0.40
15	A"	181	181	5.30

Atom	x (Å)	y (Å)	z (Å)
C1	1.178	0.225	0.000
C2	0.000	0.509	0.000
C3	-1.402	0.878	0.000
Cl4	2.775	-0.174	0.000
Cl5	-2.501	-0.566	0.000
H6	-1.657	1.456	0.886
H7	-1.657	1.456	-0.886

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2112	2.6606	1.6467	3.7627	3.2152	3.2152
C2	1.2112		1.4496	2.8578	2.7220	2.1048	2.1048
C3	2.6606	1.4496		4.3073	1.8145	1.0885	1.0885
Cl4	1.6467	2.8578	4.3073		5.2906	4.8053	4.8053
Cl5	3.7627	2.7220	1.8145	5.2906		2.3635	2.3635
H6	3.2152	2.1048	1.0885	4.8053	2.3635		1.7718
H7	3.2152	2.1048	1.0885	4.8053	2.3635	1.7718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.767	C2	C1	Cl4	179.485
C2	C3	Cl5	112.529	C2	C3	H6	111.253
C2	C3	H7	111.253	Cl5	C3	H6	106.299
Cl5	C3	H7	106.299	H6	C3	H7	108.944

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/6-31G**

States and conformations

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