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	hartrees
Energy at 0K	-1023.883067
Energy at 298.15K	-1023.883988
HF Energy	-1023.804642
Nuclear repulsion energy	210.779787

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3369	3369	1.29
2	A'	2501	2501	53.03
3	A'	1622	1622	0.76
4	A'	1391	1391	51.72
5	A'	1159	1159	9.24
6	A'	839	839	29.95
7	A'	635	635	19.03
8	A'	452	452	0.09
9	A'	276	276	0.30
10	A'	95	95	1.28
11	A"	3480	3480	2.51
12	A"	1280	1280	0.54
13	A"	977	977	0.15
14	A"	365	365	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	0.536	0.000
C3	-1.436	0.926	0.000
Cl4	2.837	-0.220	0.000
Cl5	-2.545	-0.553	0.000
H6	-1.689	1.515	0.903
H7	-1.689	1.515	-0.903

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2122	2.6998	1.7238	3.7958	3.2658	3.2658
C2	1.2122		1.4876	2.9360	2.7682	2.1510	2.1510
C3	2.6998	1.4876		4.4236	1.8486	1.1079	1.1079
Cl4	1.7238	2.9360	4.4236		5.3920	4.9306	4.9306
Cl5	3.7958	2.7682	1.8486	5.3920		2.4138	2.4138
H6	3.2658	2.1510	1.1079	4.9306	2.4138		1.8067
H7	3.2658	2.1510	1.1079	4.9306	2.4138	1.8067

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.824	C2	C1	Cl4	179.878
C2	C3	Cl5	111.691	C2	C3	H6	111.095
C2	C3	H7	111.095	Cl5	C3	H6	106.761
Cl5	C3	H7	106.761	H6	C3	H7	109.242

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

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

States and conformations

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