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	hartrees
Energy at 0K	-1035.362298
Energy at 298.15K	-1035.363130
HF Energy	-1035.362298
Nuclear repulsion energy	215.117192

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3008	2981	10.21
2	A'	2272	2252	121.65
3	A'	1413	1400	2.75
4	A'	1243	1232	56.38
5	A'	1118	1108	0.66
6	A'	657	651	98.60
7	A'	615	609	31.53
8	A'	377	373	3.50
9	A'	265	262	1.41
10	A'	86	85	1.19
11	A"	3057	3029	0.69
12	A"	1149	1139	0.66
13	A"	874	866	1.57
14	A"	259	257	0.07
15	A"	173	171	8.42

Atom	x (Å)	y (Å)	z (Å)
C1	1.180	0.235	0.000
C2	0.000	0.520	0.000
C3	-1.396	0.877	0.000
Cl4	2.774	-0.159	0.000
Cl5	-2.502	-0.588	0.000
H6	-1.667	1.453	0.895
H7	-1.667	1.453	-0.895

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2143	2.6552	1.6414	3.7730	3.2241	3.2241
C2	1.2143		1.4409	2.8557	2.7360	2.1101	2.1101
C3	2.6552	1.4409		4.2966	1.8357	1.0986	1.0986
Cl4	1.6414	2.8557	4.2966		5.2929	4.8089	4.8089
Cl5	3.7730	2.7360	1.8357	5.2929		2.3799	2.3799
H6	3.2241	2.1101	1.0986	4.8089	2.3799		1.7908
H7	3.2241	2.1101	1.0986	4.8089	2.3799	1.7908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.203	C2	C1	Cl4	179.669
C2	C3	Cl5	112.677	C2	C3	H6	111.674
C2	C3	H7	111.674	Cl5	C3	H6	105.638
Cl5	C3	H7	105.638	H6	C3	H7	109.181

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

using model chemistry: PBEPBE/6-311G**

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	-0.273
2	C	0.369
3	C	-0.397
4	Cl	-0.040
5	Cl	-0.074
6	H	0.208
7	H	0.208

	x	y	z	Total
	0.944	1.659	0.000	1.909
CHELPG
AIM
ESP

	x	y	z
x	14.480	-0.248	0.000
y	-0.248	5.764	0.000
z	0.000	0.000	4.049

<r²>	307.733
(<r²>)^1/2	17.542

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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