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	hartrees
Energy at 0K	-1035.210441
Energy at 298.15K	-1035.211394
HF Energy	-1035.085814
Nuclear repulsion energy	210.243649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3146	7.56
2	A'	2325	2325	78.13
3	A'	1532	1532	1.56
4	A'	1316	1316	52.95
5	A'	1115	1115	11.76
6	A'	641	641	64.98
7	A'	587	587	35.85
8	A'	408	408	2.56
9	A'	263	263	0.92
10	A'	90	90	1.31
11	A"	3213	3213	0.67
12	A"	1218	1218	0.07
13	A"	929	929	1.28
14	A"	336	336	0.22
15	A"	176	176	6.18

Atom	x (Å)	y (Å)	z (Å)
C1	1.174	0.238	0.000
C2	0.000	0.556	0.000
C3	-1.393	0.947	0.000
Cl4	2.832	-0.222	0.000
Cl5	-2.557	-0.569	0.000
H6	-1.676	1.501	0.894
H7	-1.676	1.501	-0.894

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2166	2.6635	1.7202	3.8174	3.2433	3.2433
C2	1.2166		1.4470	2.9368	2.7939	2.1215	2.1215
C3	2.6635	1.4470		4.3837	1.9114	1.0889	1.0889
Cl4	1.7202	2.9368	4.3837		5.4000	4.9081	4.9081
Cl5	3.8174	2.7939	1.9114	5.4000		2.4205	2.4205
H6	3.2433	2.1215	1.0889	4.9081	2.4205		1.7878
H7	3.2433	2.1215	1.0889	4.9081	2.4205	1.7878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.534	C2	C1	Cl4	179.699
C2	C3	Cl5	111.851	C2	C3	H6	112.803
C2	C3	H7	112.803	Cl5	C3	H6	104.184
Cl5	C3	H7	104.184	H6	C3	H7	110.350

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	-0.252
2	C	-0.058
3	C	-0.474
4	Cl	0.364
5	Cl	-0.040
6	H	0.230
7	H	0.230

	x	y	z	Total
	0.693	2.095	0.000	2.206
CHELPG
AIM
ESP

	x	y	z
x	12.339	-0.066	0.000
y	-0.066	5.031	0.000
z	0.000	0.000	3.236

<r²>	319.772
(<r²>)^1/2	17.882

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)