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	hartrees
Energy at 0K	-1035.357968
Energy at 298.15K	-1035.359020
HF Energy	-1035.357968
Nuclear repulsion energy	216.408171

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	2962	8.50
2	A'	2381	2263	91.03
3	A'	1494	1420	1.74
4	A'	1321	1255	60.86
5	A'	1148	1091	0.29
6	A'	733	697	77.03
7	A'	642	610	29.22
8	A'	420	399	0.95
9	A'	278	264	0.62
10	A'	95	90	1.10
11	A"	3172	3014	0.44
12	A"	1218	1157	0.13
13	A"	928	881	1.19
14	A"	317	301	0.36
15	A"	187	177	6.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.173	0.226	0.000
C2	0.000	0.508	0.000
C3	-1.401	0.866	0.000
Cl4	2.764	-0.163	0.000
Cl5	-2.488	-0.573	0.000
H6	-1.659	1.450	0.888
H7	-1.659	1.450	-0.888

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2067	2.6526	1.6374	3.7476	3.2105	3.2105
C2	1.2067		1.4460	2.8440	2.7129	2.1041	2.1041
C3	2.6526	1.4460		4.2900	1.8038	1.0931	1.0931
Cl4	1.6374	2.8440	4.2900		5.2678	4.7907	4.7907
Cl5	3.7476	2.7129	1.8038	5.2678		2.3594	2.3594
H6	3.2105	2.1041	1.0931	4.7907	2.3594		1.7750
H7	3.2105	2.1041	1.0931	4.7907	2.3594	1.7750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.181	C2	C1	Cl4	179.767
C2	C3	Cl5	112.728	C2	C3	H6	111.163
C2	C3	H7	111.163	Cl5	C3	H6	106.476
Cl5	C3	H7	106.476	H6	C3	H7	108.571

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

using model chemistry: PBE1PBE/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	-0.273
2	C	0.241
3	C	-0.585
4	Cl	0.142
5	Cl	-0.036
6	H	0.256
7	H	0.256

	x	y	z	Total
	0.643	1.680	0.000	1.799
CHELPG
AIM
ESP

	x	y	z
x	12.646	-0.351	0.000
y	-0.351	5.269	0.000
z	0.000	0.000	3.922

<r²>	304.522
(<r²>)^1/2	17.451

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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