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	hartrees
Energy at 0K	-1033.750637
Energy at 298.15K	-1033.752177
HF Energy	-1033.750637
Nuclear repulsion energy	217.975921

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	2947	8.54
2	A'	2535	2303	60.98
3	A'	1602	1455	1.76
4	A'	1419	1290	65.37
5	A'	1167	1060	0.92
6	A'	797	725	69.25
7	A'	682	620	25.14
8	A'	536	487	1.01
9	A'	333	303	1.40
10	A'	106	97	1.09
11	A"	3297	2996	0.10
12	A"	1308	1188	0.33
13	A"	1006	914	0.00
14	A"	496	451	0.01
15	A"	205	187	7.23

Atom	x (Å)	y (Å)	z (Å)
C1	1.149	0.248	0.000
C2	0.000	0.502	0.000
C3	-1.418	0.838	0.000
Cl4	2.748	-0.110	0.000
Cl5	-2.456	-0.616	0.000
H6	-1.674	1.406	0.879
H7	-1.674	1.406	-0.879

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1773	2.6346	1.6377	3.7072	3.1759	3.1759
C2	1.1773		1.4574	2.8150	2.6986	2.0955	2.0955
C3	2.6346	1.4574		4.2723	1.7867	1.0769	1.0769
Cl4	1.6377	2.8150	4.2723		5.2280	4.7562	4.7562
Cl5	3.7072	2.6986	1.7867	5.2280		2.3391	2.3391
H6	3.1759	2.0955	1.0769	4.7562	2.3391		1.7576
H7	3.1759	2.0955	1.0769	4.7562	2.3391	1.7576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.175	C2	C1	Cl4	179.902
C2	C3	Cl5	112.174	C2	C3	H6	110.657
C2	C3	H7	110.657	Cl5	C3	H6	106.909
Cl5	C3	H7	106.909	H6	C3	H7	109.378

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.088
2	C	0.769
3	C	-0.605
4	Cl	-0.162
5	Cl	-0.281
6	H	0.183
7	H	0.183

	x	y	z	Total
	0.297	1.679	0.000	1.705
CHELPG
AIM
ESP

	x	y	z
x	13.388	-0.091	0.000
y	-0.091	7.378	0.000
z	0.000	0.000	6.383

<r²>	301.079
(<r²>)^1/2	17.352

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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