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	hartrees
Energy at 0K	-1030.795402
Energy at 298.15K	-1030.796793
HF Energy	-1030.795402
Nuclear repulsion energy	211.286319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	3022	3.43
2	A'	2360	2286	104.62
3	A'	1517	1470	1.91
4	A'	1269	1229	43.64
5	A'	1100	1066	10.43
6	A'	708	686	27.49
7	A'	588	569	85.48
8	A'	527	510	9.84
9	A'	311	302	2.00
10	A'	99	96	1.56
11	A"	3185	3086	0.01
12	A"	1222	1184	0.03
13	A"	888	860	2.01
14	A"	557	540	0.04
15	A"	203	197	7.99

Atom	x (Å)	y (Å)	z (Å)
C1	1.163	0.236	0.000
C2	0.000	0.556	0.000
C3	-1.377	0.966	0.000
Cl4	2.806	-0.224	0.000
Cl5	-2.535	-0.574	0.000
H6	-1.661	1.508	0.903
H7	-1.661	1.508	-0.903

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2068	2.6436	1.7060	3.7864	3.2265	3.2265
C2	1.2068		1.4368	2.9128	2.7760	2.1163	2.1163
C3	2.6436	1.4368		4.3495	1.9266	1.0907	1.0907
Cl4	1.7060	2.9128	4.3495		5.3532	4.8754	4.8754
Cl5	3.7864	2.7760	1.9266	5.3532		2.4322	2.4322
H6	3.2265	2.1163	1.0907	4.8754	2.4322		1.8055
H7	3.2265	2.1163	1.0907	4.8754	2.4322	1.8055

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.866	C2	C1	Cl4	179.790
C2	C3	Cl5	110.401	C2	C3	H6	112.999
C2	C3	H7	112.999	Cl5	C3	H6	103.965
Cl5	C3	H7	103.965	H6	C3	H7	111.727

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

using model chemistry: TPSSh/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	-0.283
2	C	-0.078
3	C	-0.667
4	Cl	0.450
5	Cl	-0.035
6	H	0.306
7	H	0.306

	x	y	z	Total
	0.895	2.109	0.000	2.291
CHELPG
AIM
ESP

	x	y	z
x	12.756	-0.104	0.000
y	-0.104	4.804	0.000
z	0.000	0.000	2.942

<r²>	315.147
(<r²>)^1/2	17.752

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

using model chemistry: TPSSh/3-21G

States and conformations

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