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	hartrees
Energy at 0K	-1033.765554
Energy at 298.15K	-1033.767041
HF Energy	-1033.765554
Nuclear repulsion energy	217.603649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3249	2958	8.83
2	A'	2534	2307	61.55
3	A'	1602	1459	1.65
4	A'	1418	1291	66.16
5	A'	1164	1059	1.04
6	A'	791	720	70.04
7	A'	676	615	26.36
8	A'	517	471	0.69
9	A'	324	295	1.35
10	A'	105	96	1.14
11	A"	3303	3007	0.11
12	A"	1307	1190	0.40
13	A"	1009	918	0.00
14	A"	469	427	0.06
15	A"	202	184	7.22

Atom	x (Å)	y (Å)	z (Å)
C1	1.149	0.245	0.000
C2	0.000	0.504	0.000
C3	-1.416	0.847	0.000
Cl4	2.752	-0.119	0.000
Cl5	-2.461	-0.610	0.000
H6	-1.672	1.413	0.879
H7	-1.672	1.413	-0.879

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1777	2.6347	1.6436	3.7098	3.1773	3.1773
C2	1.1777		1.4571	2.8213	2.7011	2.0965	2.0965
C3	2.6347	1.4571		4.2783	1.7928	1.0764	1.0764
Cl4	1.6436	2.8213	4.2783		5.2355	4.7635	4.7635
Cl5	3.7098	2.7011	1.7928	5.2355		2.3426	2.3426
H6	3.1773	2.0965	1.0764	4.7635	2.3426		1.7579
H7	3.1773	2.0965	1.0764	4.7635	2.3426	1.7579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.048	C2	C1	Cl4	179.845
C2	C3	Cl5	112.021	C2	C3	H6	110.794
C2	C3	H7	110.794	Cl5	C3	H6	106.792
Cl5	C3	H7	106.792	H6	C3	H7	109.481

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

using model chemistry: HF/aug-cc-pVTZ

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	0.280
2	C	0.165
3	C	-0.557
4	Cl	-0.212
5	Cl	-0.264
6	H	0.294
7	H	0.294

	x	y	z	Total
	0.305	1.717	0.000	1.744
CHELPG
AIM
ESP

	x	y	z
x	13.473	-0.079	0.000
y	-0.079	7.544	0.000
z	0.000	0.000	6.522

<r²>	301.848
(<r²>)^1/2	17.374

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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