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	hartrees
Energy at 0K	-1030.541604
Energy at 298.15K	-1030.542869
HF Energy	-1030.361219
Nuclear repulsion energy	214.933157

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3129	5.50
2	A'	2341	2341	72.31
3	A'	1549	1549	2.33
4	A'	1337	1337	41.10
5	A'	1100	1100	5.16
6	A'	697	697	56.53
7	A'	624	624	40.94
8	A'	479	479	0.88
9	A'	308	308	0.90
10	A'	97	97	1.15
11	A"	3183	3183	0.21
12	A"	1269	1269	0.01
13	A"	935	935	1.60
14	A"	442	442	0.42
15	A"	189	189	7.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.174	0.234	0.000
C2	0.000	0.525	0.000
C3	-1.406	0.894	0.000
Cl4	2.774	-0.168	0.000
Cl5	-2.495	-0.587	0.000
H6	-1.669	1.462	0.892
H7	-1.669	1.462	-0.892

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2093	2.6627	1.6494	3.7601	3.2222	3.2222
C2	1.2093		1.4535	2.8587	2.7319	2.1115	2.1115
C3	2.6627	1.4535		4.3121	1.8384	1.0897	1.0897
Cl4	1.6494	2.8587	4.3121		5.2856	4.8151	4.8151
Cl5	3.7601	2.7319	1.8384	5.2856		2.3830	2.3830
H6	3.2222	2.1115	1.0897	4.8151	2.3830		1.7834
H7	3.2222	2.1115	1.0897	4.8151	2.3830	1.7834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.185	C2	C1	Cl4	179.782
C2	C3	Cl5	111.637	C2	C3	H6	111.449
C2	C3	H7	111.449	Cl5	C3	H6	106.105
Cl5	C3	H7	106.105	H6	C3	H7	109.831

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

using model chemistry: B2PLYP/3-21G*

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	-0.210
2	C	0.018
3	C	-0.542
4	Cl	0.220
5	Cl	-0.041
6	H	0.278
7	H	0.278

	x	y	z	Total
	0.539	1.782	0.000	1.861
CHELPG
AIM
ESP

	x	y	z
x	11.773	-0.232	0.000
y	-0.232	4.884	0.000
z	0.000	0.000	3.461

<r²>	307.595
(<r²>)^1/2	17.538

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

using model chemistry: B2PLYP/3-21G*

States and conformations

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