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	hartrees
Energy at 0K	-1035.914358
Energy at 298.15K	-1035.915335
HF Energy	-1035.914358
Nuclear repulsion energy	215.995074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3018	3018	10.21
2	A'	2264	2264	108.12
3	A'	1440	1440	1.94
4	A'	1245	1245	56.21
5	A'	1108	1108	0.71
6	A'	646	646	73.80
7	A'	614	614	45.43
8	A'	412	412	4.21
9	A'	279	279	1.43
10	A'	87	87	1.17
11	A"	3066	3066	0.36
12	A"	1157	1157	0.20
13	A"	891	891	0.22
14	A"	333	333	0.02
15	A"	173	173	7.15

Atom	x (Å)	y (Å)	z (Å)
C1	1.173	0.242	0.000
C2	0.000	0.535	0.000
C3	-1.398	0.881	0.000
Cl4	2.756	-0.155	0.000
Cl5	-2.479	-0.600	0.000
H6	-1.677	1.448	0.890
H7	-1.677	1.448	-0.890

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2087	2.6492	1.6326	3.7481	3.2200	3.2200
C2	1.2087		1.4405	2.8413	2.7269	2.1070	2.1070
C3	2.6492	1.4405		4.2818	1.8344	1.0917	1.0917
Cl4	1.6326	2.8413	4.2818		5.2545	4.7977	4.7977
Cl5	3.7481	2.7269	1.8344	5.2545		2.3736	2.3736
H6	3.2200	2.1070	1.0917	4.7977	2.3736		1.7808
H7	3.2200	2.1070	1.0917	4.7977	2.3736	1.7808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.919	C2	C1	Cl4	179.920
C2	C3	Cl5	112.189	C2	C3	H6	111.894
C2	C3	H7	111.894	Cl5	C3	H6	105.597
Cl5	C3	H7	105.597	H6	C3	H7	109.291

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

using model chemistry: B97D3/aug-cc-pVQZ

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	-0.255
2	C	0.325
3	C	-0.402
4	Cl	-0.074
5	Cl	-0.161
6	H	0.283
7	H	0.283

	x	y	z	Total
	0.844	1.545	0.000	1.760
CHELPG
AIM
ESP

	x	y	z
x	16.278	-0.275	0.000
y	-0.275	8.226	0.000
z	0.000	0.000	7.067

<r²>	304.270
(<r²>)^1/2	17.443

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

using model chemistry: B97D3/aug-cc-pVQZ

States and conformations

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