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	hartrees
Energy at 0K	-1035.921457
Energy at 298.15K	-1035.922656
HF Energy	-1035.921457
Nuclear repulsion energy	217.675444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	3099	6.97
2	A'	2355	2355	81.58
3	A'	1471	1471	2.77
4	A'	1291	1291	48.38
5	A'	1138	1138	0.87
6	A'	733	733	67.93
7	A'	641	641	26.96
8	A'	457	457	0.67
9	A'	298	298	1.42
10	A'	94	94	1.19
11	A"	3150	3150	0.03
12	A"	1199	1199	0.29
13	A"	917	917	0.36
14	A"	387	387	0.11
15	A"	186	186	7.64

Atom	x (Å)	y (Å)	z (Å)
C1	1.165	0.229	0.000
C2	0.000	0.515	0.000
C3	-1.398	0.868	0.000
Cl4	2.744	-0.164	0.000
Cl5	-2.466	-0.575	0.000
H6	-1.658	1.444	0.885
H7	-1.658	1.444	-0.885

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1997	2.6416	1.6266	3.7192	3.1984	3.1984
C2	1.1997		1.4419	2.8263	2.6965	2.0965	2.0965
C3	2.6416	1.4419		4.2682	1.7951	1.0878	1.0878
Cl4	1.6266	2.8263	4.2682		5.2260	4.7689	4.7689
Cl5	3.7192	2.6965	1.7951	5.2260		2.3485	2.3485
H6	3.1984	2.0965	1.0878	4.7689	2.3485		1.7700
H7	3.1984	2.0965	1.0878	4.7689	2.3485	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.658	C2	C1	Cl4	179.840
C2	C3	Cl5	112.360	C2	C3	H6	111.168
C2	C3	H7	111.168	Cl5	C3	H6	106.504
Cl5	C3	H7	106.504	H6	C3	H7	108.894

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

using model chemistry: mPW1PW91/Def2TZVPP

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	0.068
2	C	-0.112
3	C	-0.125
4	Cl	0.033
5	Cl	-0.136
6	H	0.136
7	H	0.136

	x	y	z	Total
	0.589	1.502	0.000	1.614
CHELPG
AIM
ESP

	x	y	z
x	14.027	-0.332	0.000
y	-0.332	6.795	0.000
z	0.000	0.000	5.551

<r²>	300.647
(<r²>)^1/2	17.339

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

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

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