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	hartrees
Energy at 0K	-1035.517404
Energy at 298.15K
HF Energy	-1035.243041
Nuclear repulsion energy	215.861005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	3111	10.66
2	A'	2313	2313	93.27
3	A'	1483	1483	1.65
4	A'	1323	1323	62.78
5	A'	1133	1133	0.22
6	A'	712	712	78.21
7	A'	630	630	27.59
8	A'	397	397	0.65
9	A'	277	277	1.29
10	A'	93	93	1.20
11	A"	3166	3166	0.91
12	A"	1217	1217	1.19
13	A"	927	927	0.74
14	A"	282	282	0.01
15	A"	178	178	7.91

Atom	x (Å)	y (Å)	z (Å)
C1	1.177	0.229	0.000
C2	0.000	0.494	0.000
C3	-1.396	0.875	0.000
Cl4	2.772	-0.169	0.000
Cl5	-2.501	-0.566	0.000
H6	-1.647	1.451	0.888
H7	-1.647	1.451	-0.888

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2068	2.6531	1.6435	3.7628	3.2027	3.2027
C2	1.2068		1.4470	2.8501	2.7161	2.1015	2.1015
C3	2.6531	1.4470		4.2966	1.8152	1.0882	1.0882
Cl4	1.6435	2.8501	4.2966		5.2874	4.7893	4.7893
Cl5	3.7628	2.7161	1.8152	5.2874		2.3634	2.3634
H6	3.2027	2.1015	1.0882	4.7893	2.3634		1.7766
H7	3.2027	2.1015	1.0882	4.7893	2.3634	1.7766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.467	C2	C1	Cl4	178.695
C2	C3	Cl5	112.245	C2	C3	H6	111.190
C2	C3	H7	111.190	Cl5	C3	H6	106.268
Cl5	C3	H7	106.268	H6	C3	H7	109.438

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

using model chemistry: B2PLYP=FULLultrafine/6-311G**

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=FULLultrafine/6-311G**

States and conformations

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