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	hartrees
Energy at 0K	-1035.950751
Energy at 298.15K	-1035.951893
HF Energy	-1035.950751
Nuclear repulsion energy	216.110380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3079	2976	7.91
2	A'	2334	2256	91.19
3	A'	1475	1426	2.07
4	A'	1280	1238	53.18
5	A'	1117	1080	0.44
6	A'	687	664	69.02
7	A'	625	604	35.37
8	A'	444	429	1.63
9	A'	291	281	1.32
10	A'	93	90	1.16
11	A"	3125	3021	0.26
12	A"	1190	1150	0.20
13	A"	915	885	0.31
14	A"	378	365	0.12
15	A"	183	177	6.93

Atom	x (Å)	y (Å)	z (Å)
C1	1.166	0.240	0.000
C2	0.000	0.522	0.000
C3	-1.399	0.872	0.000
Cl4	2.761	-0.148	0.000
Cl5	-2.483	-0.598	0.000
H6	-1.670	1.441	0.886
H7	-1.670	1.441	-0.886

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2001	2.6425	1.6415	3.7442	3.2053	3.2053
C2	1.2001		1.4424	2.8416	2.7237	2.1022	2.1022
C3	2.6425	1.4424		4.2840	1.8264	1.0870	1.0870
Cl4	1.6415	2.8416	4.2840		5.2634	4.7906	4.7906
Cl5	3.7442	2.7237	1.8264	5.2634		2.3666	2.3666
H6	3.2053	2.1022	1.0870	4.7906	2.3666		1.7721
H7	3.2053	2.1022	1.0870	4.7906	2.3666	1.7721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.534	C2	C1	Cl4	179.911
C2	C3	Cl5	112.330	C2	C3	H6	111.651
C2	C3	H7	111.651	Cl5	C3	H6	105.836
Cl5	C3	H7	105.836	H6	C3	H7	109.203

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

using model chemistry: B3LYPultrafine/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	0.027
2	C	-0.050
3	C	-0.170
4	Cl	0.055
5	Cl	-0.147
6	H	0.142
7	H	0.142

	x	y	z	Total
	0.692	1.576	0.000	1.721
CHELPG
AIM
ESP

	x	y	z
x	14.229	-0.205	0.000
y	-0.205	6.718	0.000
z	0.000	0.000	5.276

<r²>	304.632
(<r²>)^1/2	17.454

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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