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	hartrees
Energy at 0K	-1035.814449
Energy at 298.15K	-1035.815507
HF Energy	-1035.814449
Nuclear repulsion energy	216.362643

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	2965	8.46
2	A'	2381	2265	91.53
3	A'	1481	1409	1.77
4	A'	1309	1245	59.19
5	A'	1144	1088	0.25
6	A'	727	692	77.98
7	A'	640	609	29.68
8	A'	420	400	1.03
9	A'	278	264	0.64
10	A'	95	90	1.09
11	A"	3174	3020	0.38
12	A"	1207	1148	0.12
13	A"	920	875	1.03
14	A"	318	303	0.37
15	A"	186	177	6.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.173	0.228	0.000
C2	0.000	0.509	0.000
C3	-1.401	0.865	0.000
Cl4	2.764	-0.159	0.000
Cl5	-2.489	-0.577	0.000
H6	-1.659	1.446	0.887
H7	-1.659	1.446	-0.887

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2058	2.6508	1.6382	3.7485	3.2075	3.2075
C2	1.2058		1.4451	2.8439	2.7153	2.1016	2.1016
C3	2.6508	1.4451		4.2890	1.8066	1.0909	1.0909
Cl4	1.6382	2.8439	4.2890		5.2695	4.7885	4.7885
Cl5	3.7485	2.7153	1.8066	5.2695		2.3591	2.3591
H6	3.2075	2.1016	1.0909	4.7885	2.3591		1.7734
H7	3.2075	2.1016	1.0909	4.7885	2.3591	1.7734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.217	C2	C1	Cl4	179.816
C2	C3	Cl5	112.763	C2	C3	H6	111.159
C2	C3	H7	111.159	Cl5	C3	H6	106.377
Cl5	C3	H7	106.377	H6	C3	H7	108.740

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

using model chemistry: mPW1PW91/6-31G**

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	-0.271
2	C	0.225
3	C	-0.486
4	Cl	0.139
5	Cl	-0.042
6	H	0.217
7	H	0.217

	x	y	z	Total
	0.639	1.689	0.000	1.806
CHELPG
AIM
ESP

	x	y	z
x	12.685	-0.330	0.000
y	-0.330	5.291	0.000
z	0.000	0.000	3.934

<r²>	304.582
(<r²>)^1/2	17.452

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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