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	hartrees
Energy at 0K	-1035.953157
Energy at 298.15K	-1035.954293
HF Energy	-1035.953157
Nuclear repulsion energy	216.140145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3080	2980	6.55
2	A'	2331	2255	93.29
3	A'	1474	1426	2.24
4	A'	1279	1238	54.98
5	A'	1118	1082	0.56
6	A'	685	663	69.91
7	A'	624	604	35.59
8	A'	444	429	2.00
9	A'	290	281	1.45
10	A'	92	89	1.17
11	A"	3127	3025	0.00
12	A"	1190	1151	0.19
13	A"	916	886	0.20
14	A"	377	365	0.04
15	A"	182	176	7.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.166	0.240	0.000
C2	0.000	0.524	0.000
C3	-1.399	0.875	0.000
Cl4	2.760	-0.150	0.000
Cl5	-2.481	-0.598	0.000
H6	-1.672	1.441	0.886
H7	-1.672	1.441	-0.886

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1998	2.6416	1.6413	3.7419	3.2058	3.2058
C2	1.1998		1.4418	2.8411	2.7232	2.1024	2.1024
C3	2.6416	1.4418		4.2829	1.8279	1.0868	1.0868
Cl4	1.6413	2.8411	4.2829		5.2600	4.7911	4.7911
Cl5	3.7419	2.7232	1.8279	5.2600		2.3666	2.3666
H6	3.2058	2.1024	1.0868	4.7911	2.3666		1.7728
H7	3.2058	2.1024	1.0868	4.7911	2.3666	1.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.635	C2	C1	Cl4	179.933
C2	C3	Cl5	112.250	C2	C3	H6	111.728
C2	C3	H7	111.728	Cl5	C3	H6	105.750
Cl5	C3	H7	105.750	H6	C3	H7	109.289

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

using model chemistry: B3LYP/aug-cc-pVTZ

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	0.074
2	C	0.237
3	C	-0.413
4	Cl	-0.092
5	Cl	-0.218
6	H	0.206
7	H	0.206

	x	y	z	Total
	0.697	1.585	0.000	1.731
CHELPG
AIM
ESP

	x	y	z
x	15.497	-0.218	0.000
y	-0.218	8.033	0.000
z	0.000	0.000	6.899

<r²>	304.605
(<r²>)^1/2	17.453

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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