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	hartrees
Energy at 0K	-1035.795524
Energy at 298.15K	-1035.796467
HF Energy	-1035.795524
Nuclear repulsion energy	212.701924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2993	2997	11.52
2	A'	2256	2259	113.81
3	A'	1403	1405	2.56
4	A'	1207	1209	60.16
5	A'	1096	1098	0.41
6	A'	631	632	67.72
7	A'	602	603	51.98
8	A'	404	404	5.23
9	A'	273	274	1.30
10	A'	92	92	1.05
11	A"	3044	3049	1.47
12	A"	1126	1128	0.11
13	A"	866	868	0.75
14	A"	327	328	0.02
15	A"	181	181	6.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.189	0.240	0.000
C2	0.000	0.531	0.000
C3	-1.406	0.890	0.000
Cl4	2.804	-0.156	0.000
Cl5	-2.529	-0.602	0.000
H6	-1.688	1.464	0.902
H7	-1.688	1.464	-0.902

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2244	2.6756	1.6623	3.8122	3.2548	3.2548
C2	1.2244		1.4513	2.8867	2.7707	2.1298	2.1298
C3	2.6756	1.4513		4.3380	1.8666	1.1062	1.1062
Cl4	1.6623	2.8867	4.3380		5.3508	4.8600	4.8600
Cl5	3.8122	2.7707	1.8666	5.3508		2.4060	2.4060
H6	3.2548	2.1298	1.1062	4.8600	2.4060		1.8041
H7	3.2548	2.1298	1.1062	4.8600	2.4060	1.8041

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.411	C2	C1	Cl4	179.911
C2	C3	Cl5	112.647	C2	C3	H6	112.061
C2	C3	H7	112.061	Cl5	C3	H6	105.177
Cl5	C3	H7	105.177	H6	C3	H7	109.269

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

using model chemistry: BLYP/cc-pVDZ

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	-0.454
2	C	0.479
3	C	-0.062
4	Cl	-0.006
5	Cl	-0.125
6	H	0.084
7	H	0.084

	x	y	z	Total
	0.939	1.528	0.000	1.793
CHELPG
AIM
ESP

	x	y	z
x	14.103	-0.301	0.000
y	-0.301	5.657	0.000
z	0.000	0.000	4.080

<r²>	313.355
(<r²>)^1/2	17.702

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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