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	hartrees
Energy at 0K	-1023.883067
Energy at 298.15K
HF Energy	-1023.804640
Nuclear repulsion energy	210.783941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3368	3368	1.30
2	A'	2500	2500	53.00
3	A'	1622	1622	0.76
4	A'	1392	1392	51.61
5	A'	1159	1159	9.23
6	A'	837	837	29.97
7	A'	635	635	19.06
8	A'	452	452	0.09
9	A'	276	276	0.30
10	A'	96	96	1.28
11	A"	3479	3479	2.51
12	A"	1280	1280	0.54
13	A"	977	977	0.15
14	A"	366	366	1.11
15	A"	183	183	1.26

Atom	x (Å)	y (Å)	z (Å)
C1	1.171	0.223	0.000
C2	0.000	0.537	0.000
C3	-1.436	0.926	0.000
Cl4	2.837	-0.221	0.000
Cl5	-2.544	-0.553	0.000
H6	-1.689	1.516	0.903
H7	-1.689	1.516	-0.903

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2122	2.6997	1.7239	3.7952	3.2660	3.2660
C2	1.2122		1.4875	2.9361	2.7681	2.1510	2.1510
C3	2.6997	1.4875		4.4236	1.8487	1.1079	1.1079
Cl4	1.7239	2.9361	4.4236		5.3912	4.9309	4.9309
Cl5	3.7952	2.7681	1.8487	5.3912		2.4139	2.4139
H6	3.2660	2.1510	1.1079	4.9309	2.4139		1.8066
H7	3.2660	2.1510	1.1079	4.9309	2.4139	1.8066

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.865	C2	C1	Cl4	179.872
C2	C3	Cl5	111.681	C2	C3	H6	111.097
C2	C3	H7	111.097	Cl5	C3	H6	106.766
Cl5	C3	H7	106.766	H6	C3	H7	109.237

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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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/STO-3G

States and conformations

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