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	hartrees
Energy at 0K	-1023.882628
Energy at 298.15K	-1023.883548
HF Energy	-1023.804637
Nuclear repulsion energy	210.773016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3369	3369	1.30
2	A'	2500	2500	53.00
3	A'	1622	1622	0.76
4	A'	1391	1391	51.72
5	A'	1159	1159	9.26
6	A'	839	839	29.95
7	A'	635	635	19.04
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	2.6999	1.7239	3.7959	3.2659	3.2659
C2	1.2122		1.4877	2.9361	2.7683	2.1511	2.1511
C3	2.6999	1.4877		4.4237	1.8487	1.1080	1.1080
Cl4	1.7239	2.9361	4.4237		5.3921	4.9307	4.9307
Cl5	3.7959	2.7683	1.8487	5.3921		2.4138	2.4138
H6	3.2659	2.1511	1.1080	4.9307	2.4138		1.8068
H7	3.2659	2.1511	1.1080	4.9307	2.4138	1.8068

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.823	C2	C1	Cl4	179.878
C2	C3	Cl5	111.688	C2	C3	H6	111.096
C2	C3	H7	111.096	Cl5	C3	H6	106.760
Cl5	C3	H7	106.760	H6	C3	H7	109.246

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	-0.019
2	C	-0.013
3	C	-0.085
4	Cl	-0.001
5	Cl	-0.132
6	H	0.125
7	H	0.125

	x	y	z	Total
	0.069	1.962	0.000	1.964
CHELPG
AIM
ESP

	x	y	z
x	7.378	-0.219	0.000
y	-0.219	2.389	0.000
z	0.000	0.000	1.184

<r²>	317.687
(<r²>)^1/2	17.824

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

using model chemistry: B2PLYP/STO-3G

States and conformations

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