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	hartrees
Energy at 0K	-1024.219665
Energy at 298.15K	-1024.220327
HF Energy	-1024.219665
Nuclear repulsion energy	208.746653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	2971	0.68
2	A'	2412	2231	96.05
3	A'	1548	1432	1.45
4	A'	1303	1206	50.19
5	A'	1104	1021	12.06
6	A'	747	692	43.06
7	A'	597	553	26.96
8	A'	404	374	0.51
9	A'	252	233	0.26
10	A'	89	82	1.20
11	A"	3317	3069	1.22
12	A"	1208	1118	0.46
13	A"	921	852	0.56
14	A"	307	284	0.75
15	A"	174	161	1.83

Atom	x (Å)	y (Å)	z (Å)
C1	1.182	0.234	0.000
C2	0.000	0.551	0.000
C3	-1.437	0.935	0.000
Cl4	2.859	-0.209	0.000
Cl5	-2.568	-0.576	0.000
H6	-1.706	1.521	0.913
H7	-1.706	1.521	-0.913

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2233	2.7103	1.7350	3.8364	3.2901	3.2901
C2	1.2233		1.4871	2.9583	2.8047	2.1641	2.1641
C3	2.7103	1.4871		4.4454	1.8882	1.1174	1.1174
Cl4	1.7350	2.9583	4.4454		5.4396	4.9661	4.9661
Cl5	3.8364	2.8047	1.8882	5.4396		2.4443	2.4443
H6	3.2901	2.1641	1.1174	4.9661	2.4443		1.8256
H7	3.2901	2.1641	1.1174	4.9661	2.4443	1.8256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.972	C2	C1	Cl4	179.802
C2	C3	Cl5	111.848	C2	C3	H6	111.598
C2	C3	H7	111.598	Cl5	C3	H6	105.972
Cl5	C3	H7	105.972	H6	C3	H7	109.552

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

using model chemistry: BLYP/STO-3G

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	-0.026
2	C	-0.015
3	C	-0.102
4	Cl	0.018
5	Cl	-0.132
6	H	0.129
7	H	0.129

	x	y	z	Total
	0.384	1.876	0.000	1.915
CHELPG
AIM
ESP

	x	y	z
x	8.693	-0.250	0.000
y	-0.250	2.530	0.000
z	0.000	0.000	1.249

<r²>	322.524
(<r²>)^1/2	17.959

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

using model chemistry: BLYP/STO-3G

States and conformations

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