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	hartrees
Energy at 0K	-1023.994842
Energy at 298.15K	-1023.995828
HF Energy	-1023.994842
Nuclear repulsion energy	212.259869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3373	2975	2.15
2	A'	2584	2279	71.22
3	A'	1604	1415	1.45
4	A'	1378	1216	47.50
5	A'	1181	1041	6.16
6	A'	843	744	36.21
7	A'	649	573	23.08
8	A'	467	412	0.10
9	A'	287	253	0.39
10	A'	97	86	1.36
11	A"	3482	3072	4.82
12	A"	1268	1119	0.72
13	A"	970	856	0.54
14	A"	385	339	1.16
15	A"	189	167	1.63

Atom	x (Å)	y (Å)	z (Å)
C1	1.164	0.223	0.000
C2	0.000	0.533	0.000
C3	-1.423	0.917	0.000
Cl4	2.815	-0.214	0.000
Cl5	-2.527	-0.554	0.000
H6	-1.678	1.505	0.902
H7	-1.678	1.505	-0.902

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2044	2.6781	1.7084	3.7712	3.2452	3.2452
C2	1.2044		1.4737	2.9128	2.7506	2.1384	2.1384
C3	2.6781	1.4737		4.3865	1.8395	1.1063	1.1063
Cl4	1.7084	2.9128	4.3865		5.3527	4.8945	4.8945
Cl5	3.7712	2.7506	1.8395	5.3527		2.4033	2.4033
H6	3.2452	2.1384	1.1063	4.8945	2.4033		1.8037
H7	3.2452	2.1384	1.1063	4.8945	2.4033	1.8037

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.811	C2	C1	Cl4	179.890
C2	C3	Cl5	111.760	C2	C3	H6	111.159
C2	C3	H7	111.159	Cl5	C3	H6	106.675
Cl5	C3	H7	106.675	H6	C3	H7	109.204

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

using model chemistry: PBE1PBE/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	-0.023
2	C	-0.012
3	C	-0.116
4	Cl	0.006
5	Cl	-0.132
6	H	0.139
7	H	0.139

	x	y	z	Total
	0.147	1.992	0.000	1.997
CHELPG
AIM
ESP

	x	y	z
x	7.616	-0.275	0.000
y	-0.275	2.351	0.000
z	0.000	0.000	1.184

<r²>	313.316
(<r²>)^1/2	17.701

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

using model chemistry: PBE1PBE/STO-3G

States and conformations

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