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	hartrees
Energy at 0K	-1035.390663
Energy at 298.15K	-1035.391470
HF Energy	-1035.170942
Nuclear repulsion energy	215.468747

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	2980	8.83
2	A'	2313	2203	92.57
3	A'	1497	1426	1.28
4	A'	1326	1263	68.27
5	A'	1127	1074	0.60
6	A'	715	681	77.30
7	A'	624	594	26.54
8	A'	381	363	1.02
9	A'	234	223	0.61
10	A'	89	85	1.20
11	A"	3187	3035	0.12
12	A"	1211	1153	0.46
13	A"	932	888	0.34
14	A"	222	212	0.26
15	A"	177	168	7.99

Atom	x (Å)	y (Å)	z (Å)
C1	1.177	0.225	0.000
C2	0.000	0.520	0.000
C3	-1.405	0.885	0.000
Cl4	2.773	-0.184	0.000
Cl5	-2.497	-0.564	0.000
H6	-1.660	1.463	0.887
H7	-1.660	1.463	-0.887

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2134	2.6648	1.6474	3.7583	3.2195	3.2195
C2	1.2134		1.4514	2.8608	2.7222	2.1048	2.1048
C3	2.6648	1.4514		4.3122	1.8144	1.0889	1.0889
Cl4	1.6474	2.8608	4.3122		5.2841	4.8109	4.8109
Cl5	3.7583	2.7222	1.8144	5.2841		2.3653	2.3653
H6	3.2195	2.1048	1.0889	4.8109	2.3653		1.7741
H7	3.2195	2.1048	1.0889	4.8109	2.3653	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.474	C2	C1	Cl4	179.674
C2	C3	Cl5	112.457	C2	C3	H6	111.099
C2	C3	H7	111.099	Cl5	C3	H6	106.419
Cl5	C3	H7	106.419	H6	C3	H7	109.111

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

using model chemistry: B2PLYP/6-31+G**

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	-0.383
2	C	0.123
3	C	-0.462
4	Cl	0.328
5	Cl	-0.031
6	H	0.212
7	H	0.212

	x	y	z	Total
	0.680	1.666	0.000	1.800
CHELPG
AIM
ESP

	x	y	z
x	13.670	-0.430	0.000
y	-0.430	6.364	0.000
z	0.000	0.000	5.136

<r²>	307.283
(<r²>)^1/2	17.529

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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