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	hartrees
Energy at 0K	-144.037279
Energy at 298.15K	-144.038715
HF Energy	-144.037279
Nuclear repulsion energy	108.764674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3329	2996	18.33
2	A'	2549	2294	56.95
3	A'	1629	1466	4.14
4	A'	1438	1294	52.96
5	A'	1171	1054	12.88
6	A'	740	666	69.92
7	A'	645	580	39.69
8	A'	512	461	2.98
9	A'	316	285	1.03
10	A'	107	96	1.55
11	A"	3408	3067	2.40
12	A"	1317	1185	0.34
13	A"	1030	927	0.10
14	A"	486	437	0.61
15	A"	206	185	8.89

Atom	x (Å)	y (Å)	z (Å)
C1	1.158	0.247	0.000
C2	0.000	0.533	0.000
C3	-1.409	0.903	0.000
Cl4	2.799	-0.163	0.000
Cl5	-2.513	-0.602	0.000
H6	-1.677	1.453	0.884
H7	-1.677	1.453	-0.884

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1924	2.6493	1.6920	3.7680	3.2045	3.2045
C2	1.1924		1.4570	2.8844	2.7577	2.1069	2.1069
C3	2.6493	1.4570		4.3413	1.8671	1.0746	1.0746
Cl4	1.6920	2.8844	4.3413		5.3309	4.8400	4.8400
Cl5	3.7680	2.7577	1.8671	5.3309		2.3887	2.3887
H6	3.2045	2.1069	1.0746	4.8400	2.3887		1.7672
H7	3.2045	2.1069	1.0746	4.8400	2.3887	1.7672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.134	C2	C1	Cl4	179.863
C2	C3	Cl5	111.527	C2	C3	H6	111.773
C2	C3	H7	111.773	Cl5	C3	H6	105.393
Cl5	C3	H7	105.393	H6	C3	H7	110.620

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

using model chemistry: HF/LANL2DZ

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	-0.310
2	C	0.340
3	C	-0.494
4	Cl	0.043
5	Cl	-0.102
6	H	0.262
7	H	0.262

	x	y	z	Total
	0.307	2.413	0.000	2.432
CHELPG
AIM
ESP

	x	y	z
x	10.628	0.174	0.000
y	0.174	4.681	0.000
z	0.000	0.000	2.815

<r²>	166.457
(<r²>)^1/2	12.902

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

using model chemistry: HF/LANL2DZ

States and conformations

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