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	hartrees
Energy at 0K	-1030.935799
Energy at 298.15K	-1030.936937
HF Energy	-1030.935799
Nuclear repulsion energy	212.986025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3021	3001	7.29
2	A'	2285	2270	112.57
3	A'	1490	1480	1.71
4	A'	1258	1250	46.13
5	A'	1075	1068	5.91
6	A'	640	636	32.24
7	A'	587	583	87.72
8	A'	462	459	9.74
9	A'	296	294	1.79
10	A'	94	93	1.21
11	A"	3070	3050	0.94
12	A"	1203	1196	0.01
13	A"	885	879	2.15
14	A"	430	427	0.13
15	A"	187	186	6.99

Atom	x (Å)	y (Å)	z (Å)
C1	1.182	0.256	0.000
C2	0.000	0.542	0.000
C3	-1.406	0.898	0.000
Cl4	2.791	-0.139	0.000
Cl5	-2.512	-0.631	0.000
H6	-1.693	1.457	0.901
H7	-1.693	1.457	-0.901

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2161	2.6660	1.6563	3.7991	3.2437	3.2437
C2	1.2161		1.4499	2.8724	2.7727	2.1251	2.1251
C3	2.6660	1.4499		4.3223	1.8871	1.0989	1.0989
Cl4	1.6563	2.8724	4.3223		5.3257	4.8439	4.8439
Cl5	3.7991	2.7727	1.8871	5.3257		2.4171	2.4171
H6	3.2437	2.1251	1.0989	4.8439	2.4171		1.8020
H7	3.2437	2.1251	1.0989	4.8439	2.4171	1.8020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.432	C2	C1	Cl4	179.847
C2	C3	Cl5	111.716	C2	C3	H6	112.246
C2	C3	H7	112.246	Cl5	C3	H6	105.005
Cl5	C3	H7	105.005	H6	C3	H7	110.149

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

using model chemistry: BLYP/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	-0.203
2	C	0.077
3	C	-0.569
4	Cl	0.223
5	Cl	-0.055
6	H	0.264
7	H	0.264

	x	y	z	Total
	0.907	1.759	0.000	1.979
CHELPG
AIM
ESP

	x	y	z
x	13.399	-0.150	0.000
y	-0.150	5.071	0.000
z	0.000	0.000	3.543

<r²>	311.631
(<r²>)^1/2	17.653

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

using model chemistry: BLYP/3-21G*

States and conformations

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