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	hartrees
Energy at 0K	-1024.276843
Energy at 298.15K	-1024.277772
HF Energy	-1024.276843
Nuclear repulsion energy	211.536139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3342	2957	1.78
2	A'	2550	2257	75.20
3	A'	1594	1411	1.37
4	A'	1365	1208	48.42
5	A'	1165	1031	7.43
6	A'	824	729	37.40
7	A'	639	565	23.71
8	A'	455	403	0.10
9	A'	281	249	0.37
10	A'	96	85	1.33
11	A"	3451	3054	4.00
12	A"	1258	1113	0.66
13	A"	961	851	0.55
14	A"	371	328	1.07
15	A"	186	164	1.67

Atom	x (Å)	y (Å)	z (Å)
C1	1.167	0.226	0.000
C2	0.000	0.535	0.000
C3	-1.426	0.918	0.000
Cl4	2.825	-0.209	0.000
Cl5	-2.536	-0.561	0.000
H6	-1.684	1.506	0.904
H7	-1.684	1.506	-0.904

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2077	2.6842	1.7138	3.7860	3.2530	3.2530
C2	1.2077		1.4766	2.9215	2.7625	2.1431	2.1431
C3	2.6842	1.4766		4.3980	1.8489	1.1083	1.1083
Cl4	1.7138	2.9215	4.3980		5.3725	4.9076	4.9076
Cl5	3.7860	2.7625	1.8489	5.3725		2.4111	2.4111
H6	3.2530	2.1431	1.1083	4.9076	2.4111		1.8073
H7	3.2530	2.1431	1.1083	4.9076	2.4111	1.8073

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.793	C2	C1	Cl4	179.883
C2	C3	Cl5	111.856	C2	C3	H6	111.216
C2	C3	H7	111.216	Cl5	C3	H6	106.539
Cl5	C3	H7	106.539	H6	C3	H7	109.250

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

using model chemistry: B3PW91/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	-0.023
2	C	-0.013
3	C	-0.113
4	Cl	0.007
5	Cl	-0.133
6	H	0.137
7	H	0.137

	x	y	z	Total
	0.185	1.976	0.000	1.985
CHELPG
AIM
ESP

	x	y	z
x	7.816	-0.259	0.000
y	-0.259	2.385	0.000
z	0.000	0.000	1.197

<r²>	315.311
(<r²>)^1/2	17.757

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

using model chemistry: B3PW91/STO-3G

States and conformations

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