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	hartrees
Energy at 0K	-1035.292950
Energy at 298.15K	-1035.293931
HF Energy	-1035.292950
Nuclear repulsion energy	215.604139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3006	2975	7.93
2	A'	2277	2253	98.77
3	A'	1413	1398	1.60
4	A'	1227	1214	58.49
5	A'	1119	1107	0.80
6	A'	677	670	81.75
7	A'	618	612	29.76
8	A'	410	405	2.59
9	A'	279	277	1.09
10	A'	90	89	1.09
11	A"	3056	3025	0.33
12	A"	1136	1124	0.08
13	A"	875	866	0.66
14	A"	322	319	0.04
15	A"	180	178	5.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.180	0.227	0.000
C2	0.000	0.524	0.000
C3	-1.397	0.884	0.000
Cl4	2.766	-0.171	0.000
Cl5	-2.492	-0.578	0.000
H6	-1.672	1.463	0.895
H7	-1.672	1.463	-0.895

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2167	2.6592	1.6351	3.7591	3.2340	3.2340
C2	1.2167		1.4425	2.8517	2.7251	2.1156	2.1156
C3	2.6592	1.4425		4.2942	1.8262	1.1006	1.1006
Cl4	1.6351	2.8517	4.2942		5.2737	4.8124	4.8124
Cl5	3.7591	2.7251	1.8262	5.2737		2.3745	2.3745
H6	3.2340	2.1156	1.1006	4.8124	2.3745		1.7892
H7	3.2340	2.1156	1.1006	4.8124	2.3745	1.7892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.735	C2	C1	Cl4	179.917
C2	C3	Cl5	112.428	C2	C3	H6	111.883
C2	C3	H7	111.883	Cl5	C3	H6	105.760
Cl5	C3	H7	105.760	H6	C3	H7	108.744

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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	-0.113
2	C	0.245
3	C	-0.369
4	Cl	-0.003
5	Cl	-0.138
6	H	0.190
7	H	0.190

	x	y	z	Total
	0.811	1.565	0.000	1.763
CHELPG
AIM
ESP

	x	y	z
x	14.473	-0.416	0.000
y	-0.416	6.270	0.000
z	0.000	0.000	5.014

<r²>	305.503
(<r²>)^1/2	17.479

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

States and conformations

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