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	hartrees
Energy at 0K	-1035.857075
Energy at 298.15K	-1035.858152
HF Energy	-1035.857075
Nuclear repulsion energy	216.263860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3084	2976	8.74
2	A'	2331	2249	94.47
3	A'	1477	1426	1.07
4	A'	1273	1228	64.43
5	A'	1129	1089	0.37
6	A'	692	668	81.16
7	A'	627	605	32.51
8	A'	425	410	2.00
9	A'	288	278	1.11
10	A'	92	89	1.12
11	A"	3139	3029	0.64
12	A"	1179	1138	0.17
13	A"	910	878	0.32
14	A"	345	333	0.06
15	A"	185	179	5.94

Atom	x (Å)	y (Å)	z (Å)
C1	1.172	0.232	0.000
C2	0.000	0.521	0.000
C3	-1.400	0.879	0.000
Cl4	2.758	-0.158	0.000
Cl5	-2.481	-0.588	0.000
H6	-1.673	1.447	0.890
H7	-1.673	1.447	-0.890

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2069	2.6514	1.6337	3.7433	3.2188	3.2188
C2	1.2069		1.4446	2.8405	2.7174	2.1091	2.1091
C3	2.6514	1.4446		4.2851	1.8219	1.0911	1.0911
Cl4	1.6337	2.8405	4.2851		5.2562	4.7962	4.7962
Cl5	3.7433	2.7174	1.8219	5.2562		2.3638	2.3638
H6	3.2188	2.1091	1.0911	4.7962	2.3638		1.7805
H7	3.2188	2.1091	1.0911	4.7962	2.3638	1.7805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.559	C2	C1	Cl4	179.959
C2	C3	Cl5	112.077	C2	C3	H6	111.805
C2	C3	H7	111.805	Cl5	C3	H6	105.726
Cl5	C3	H7	105.726	H6	C3	H7	109.348

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

using model chemistry: TPSSh/6-31G(2df,p)

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	-0.109
2	C	0.222
3	C	-0.373
4	Cl	-0.003
5	Cl	-0.143
6	H	0.203
7	H	0.203

	x	y	z	Total
	0.711	1.642	0.000	1.790
CHELPG
AIM
ESP

	x	y	z
x	13.892	-0.329	0.000
y	-0.329	6.193	0.000
z	0.000	0.000	4.954

<r²>	303.724
(<r²>)^1/2	17.428

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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