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	hartrees
Energy at 0K	-1035.916083
Energy at 298.15K	-1035.917086
HF Energy	-1035.916083
Nuclear repulsion energy	215.547841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3082	2980	9.79
2	A'	2342	2264	106.86
3	A'	1469	1420	2.37
4	A'	1293	1250	61.40
5	A'	1123	1085	0.34
6	A'	676	654	85.23
7	A'	622	601	36.38
8	A'	408	395	2.32
9	A'	279	270	1.38
10	A'	91	88	1.16
11	A"	3132	3028	0.74
12	A"	1196	1156	0.86
13	A"	911	881	1.14
14	A"	313	303	0.00
15	A"	179	173	8.13

Atom	x (Å)	y (Å)	z (Å)
C1	1.169	0.243	0.000
C2	0.000	0.518	0.000
C3	-1.400	0.870	0.000
Cl4	2.770	-0.142	0.000
Cl5	-2.492	-0.603	0.000
H6	-1.671	1.438	0.889
H7	-1.671	1.438	-0.889

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2013	2.6443	1.6461	3.7580	3.2066	3.2066
C2	1.2013		1.4431	2.8474	2.7328	2.1039	2.1039
C3	2.6443	1.4431		4.2904	1.8341	1.0891	1.0891
Cl4	1.6461	2.8474	4.2904		5.2821	4.7961	4.7961
Cl5	3.7580	2.7328	1.8341	5.2821		2.3729	2.3729
H6	3.2066	2.1039	1.0891	4.7961	2.3729		1.7781
H7	3.2066	2.1039	1.0891	4.7961	2.3729	1.7781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.135	C2	C1	Cl4	179.718
C2	C3	Cl5	112.455	C2	C3	H6	111.613
C2	C3	H7	111.613	Cl5	C3	H6	105.697
Cl5	C3	H7	105.697	H6	C3	H7	109.428

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

using model chemistry: B3LYP/6-311G**

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	-0.265
2	C	0.331
3	C	-0.322
4	Cl	-0.044
5	Cl	-0.087
6	H	0.194
7	H	0.194

	x	y	z	Total
	0.785	1.740	0.000	1.909
CHELPG
AIM
ESP

	x	y	z
x	13.679	-0.128	0.000
y	-0.128	5.678	0.000
z	0.000	0.000	3.980

<r²>	306.692
(<r²>)^1/2	17.513

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

using model chemistry: B3LYP/6-311G**

States and conformations

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