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	hartrees
Energy at 0K	-1035.396452
Energy at 298.15K	-1035.397467
HF Energy	-1035.396452
Nuclear repulsion energy	215.657322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3001	2980	8.23
2	A'	2263	2247	100.87
3	A'	1415	1405	2.44
4	A'	1226	1217	48.31
5	A'	1111	1104	0.96
6	A'	670	665	77.74
7	A'	616	612	32.05
8	A'	417	414	2.39
9	A'	281	279	1.44
10	A'	89	89	1.22
11	A"	3045	3024	0.24
12	A"	1141	1133	0.13
13	A"	877	871	0.52
14	A"	340	338	0.06
15	A"	177	176	7.20

Atom	x (Å)	y (Å)	z (Å)
C1	1.177	0.230	0.000
C2	0.000	0.525	0.000
C3	-1.396	0.883	0.000
Cl4	2.765	-0.171	0.000
Cl5	-2.492	-0.579	0.000
H6	-1.668	1.460	0.893
H7	-1.668	1.460	-0.893

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2133	2.6543	1.6379	3.7567	3.2249	3.2249
C2	1.2133		1.4410	2.8513	2.7255	2.1098	2.1098
C3	2.6543	1.4410		4.2922	1.8275	1.0971	1.0971
Cl4	1.6379	2.8513	4.2922		5.2724	4.8066	4.8066
Cl5	3.7567	2.7255	1.8275	5.2724		2.3737	2.3737
H6	3.2249	2.1098	1.0971	4.8066	2.3737		1.7860
H7	3.2249	2.1098	1.0971	4.8066	2.3737	1.7860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.705	C2	C1	Cl4	179.925
C2	C3	Cl5	112.457	C2	C3	H6	111.741
C2	C3	H7	111.741	Cl5	C3	H6	105.788
Cl5	C3	H7	105.788	H6	C3	H7	108.970

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	-0.018
2	C	-0.015
3	C	-0.165
4	Cl	0.060
5	Cl	-0.136
6	H	0.137
7	H	0.137

	x	y	z	Total
	0.823	1.494	0.000	1.705
CHELPG
AIM
ESP

	x	y	z
x	15.023	-0.342	0.000
y	-0.342	6.839	0.000
z	0.000	0.000	5.371

<r²>	305.601
(<r²>)^1/2	17.481

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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