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	hartrees
Energy at 0K	-1030.550545
Energy at 298.15K	-1030.551968
HF Energy	-1030.550545
Nuclear repulsion energy	216.332387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	2990	4.35
2	A'	2399	2304	79.11
3	A'	1520	1460	5.07
4	A'	1323	1271	34.22
5	A'	1132	1087	2.52
6	A'	725	696	53.19
7	A'	650	624	47.27
8	A'	526	505	1.66
9	A'	322	309	1.26
10	A'	101	97	1.25
11	A"	3169	3043	0.00
12	A"	1264	1214	0.00
13	A"	924	887	2.62
14	A"	501	482	0.45
15	A"	200	192	8.23

Atom	x (Å)	y (Å)	z (Å)
C1	1.169	0.232	0.000
C2	0.000	0.521	0.000
C3	-1.399	0.884	0.000
Cl4	2.755	-0.166	0.000
Cl5	-2.479	-0.583	0.000
H6	-1.659	1.459	0.893
H7	-1.659	1.459	-0.893

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2046	2.6497	1.6347	3.7380	3.2094	3.2094
C2	1.2046		1.4451	2.8393	2.7137	2.1042	2.1042
C3	2.6497	1.4451		4.2844	1.8219	1.0934	1.0934
Cl4	1.6347	2.8393	4.2844		5.2504	4.7871	4.7871
Cl5	3.7380	2.7137	1.8219	5.2504		2.3750	2.3750
H6	3.2094	2.1042	1.0934	4.7871	2.3750		1.7862
H7	3.2094	2.1042	1.0934	4.7871	2.3750	1.7862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.367	C2	C1	Cl4	179.834
C2	C3	Cl5	111.815	C2	C3	H6	111.222
C2	C3	H7	111.222	Cl5	C3	H6	106.412
Cl5	C3	H7	106.412	H6	C3	H7	109.531

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

using model chemistry: PBE1PBE/3-21G

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	-0.238
2	C	0.026
3	C	-0.647
4	Cl	0.257
5	Cl	-0.015
6	H	0.308
7	H	0.308

	x	y	z	Total
	0.567	1.743	0.000	1.832
CHELPG
AIM
ESP

	x	y	z
x	12.179	-0.317	0.000
y	-0.317	4.906	0.000
z	0.000	0.000	3.495

<r²>	303.697
(<r²>)^1/2	17.427

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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