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	hartrees
Energy at 0K	-1035.383051
Energy at 298.15K	-1035.383938
HF Energy	-1035.165326
Nuclear repulsion energy	215.460479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3131	10.42
2	A'	2327	2327	86.35
3	A'	1506	1506	0.64
4	A'	1325	1325	67.50
5	A'	1133	1133	0.62
6	A'	718	718	73.24
7	A'	629	629	27.21
8	A'	388	388	0.93
9	A'	247	247	0.29
10	A'	92	92	1.03
11	A"	3189	3189	1.20
12	A"	1218	1218	0.20
13	A"	932	932	0.57
14	A"	255	255	0.42
15	A"	180	180	5.28

Atom	x (Å)	y (Å)	z (Å)
C1	1.178	0.225	0.000
C2	0.000	0.509	0.000
C3	-1.402	0.878	0.000
Cl4	2.776	-0.175	0.000
Cl5	-2.502	-0.566	0.000
H6	-1.658	1.457	0.886
H7	-1.658	1.457	-0.886

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2116	2.6617	1.6474	3.7638	3.2164	3.2164
C2	1.2116		1.4502	2.8590	2.7229	2.1056	2.1056
C3	2.6617	1.4502		4.3091	1.8150	1.0889	1.0889
Cl4	1.6474	2.8590	4.3091		5.2923	4.8072	4.8072
Cl5	3.7638	2.7229	1.8150	5.2923		2.3641	2.3641
H6	3.2164	2.1056	1.0889	4.8072	2.3641		1.7723
H7	3.2164	2.1056	1.0889	4.8072	2.3641	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.779	C2	C1	Cl4	179.483
C2	C3	Cl5	112.525	C2	C3	H6	111.252
C2	C3	H7	111.252	Cl5	C3	H6	106.299
Cl5	C3	H7	106.299	H6	C3	H7	108.949

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

using model chemistry: B2PLYP/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	-0.245
2	C	0.213
3	C	-0.402
4	Cl	0.113
5	Cl	-0.056
6	H	0.188
7	H	0.188

	x	y	z	Total
	0.640	1.671	0.000	1.790
CHELPG
AIM
ESP

	x	y	z
x	12.369	-0.306	0.000
y	-0.306	5.271	0.000
z	0.000	0.000	3.910

<r²>	307.248
(<r²>)^1/2	17.528

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

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

States and conformations

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