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	hartrees
Energy at 0K	-1035.779602
Energy at 298.15K	-1035.780387
HF Energy	-1035.779602
Nuclear repulsion energy	214.570154

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3032	3032	14.55
2	A'	2290	2290	120.58
3	A'	1450	1450	0.99
4	A'	1258	1258	68.19
5	A'	1111	1111	0.51
6	A'	638	638	82.89
7	A'	611	611	50.00
8	A'	377	377	4.93
9	A'	250	250	0.42
10	A'	87	87	1.05
11	A"	3087	3087	2.59
12	A"	1162	1162	0.08
13	A"	893	893	0.99
14	A"	249	249	0.25
15	A"	175	175	5.70

Atom	x (Å)	y (Å)	z (Å)
C1	1.182	0.241	0.000
C2	0.000	0.531	0.000
C3	-1.402	0.881	0.000
Cl4	2.778	-0.154	0.000
Cl5	-2.503	-0.600	0.000
H6	-1.680	1.453	0.893
H7	-1.680	1.453	-0.893

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2168	2.6622	1.6448	3.7794	3.2333	3.2333
C2	1.2168		1.4454	2.8616	2.7467	2.1139	2.1139
C3	2.6622	1.4454		4.3070	1.8453	1.0961	1.0961
Cl4	1.6448	2.8616	4.3070		5.2999	4.8223	4.8223
Cl5	3.7794	2.7467	1.8453	5.2999		2.3858	2.3858
H6	3.2333	2.1139	1.0961	4.8223	2.3858		1.7858
H7	3.2333	2.1139	1.0961	4.8223	2.3858	1.7858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.794	C2	C1	Cl4	179.896
C2	C3	Cl5	112.601	C2	C3	H6	111.821
C2	C3	H7	111.821	Cl5	C3	H6	105.562
Cl5	C3	H7	105.562	H6	C3	H7	109.089

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

using model chemistry: B97D3/6-31G**

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	-0.251
2	C	0.255
3	C	-0.443
4	Cl	0.123
5	Cl	-0.069
6	H	0.193
7	H	0.193

	x	y	z	Total
	0.914	1.691	0.000	1.922
CHELPG
AIM
ESP

	x	y	z
x	13.653	-0.300	0.000
y	-0.300	5.445	0.000
z	0.000	0.000	3.985

<r²>	308.162
(<r²>)^1/2	17.555

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

using model chemistry: B97D3/6-31G**

States and conformations

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