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	hartrees
Energy at 0K	-1035.809719
Energy at 298.15K	-1035.810330
HF Energy	-1035.809719
Nuclear repulsion energy	212.790200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3006	3000	8.45
2	A'	2245	2240	119.33
3	A'	1404	1402	2.04
4	A'	1202	1200	56.28
5	A'	1090	1088	0.63
6	A'	611	610	99.92
7	A'	594	592	28.34
8	A'	339	338	3.93
9	A'	238	237	0.61
10	A'	69	69	1.14
11	A"	3060	3055	0.12
12	A"	1118	1116	0.19
13	A"	865	863	0.20
14	A"	227	226	0.56
15	A"	156	156	6.67

Atom	x (Å)	y (Å)	z (Å)
C1	1.186	0.237	0.000
C2	0.000	0.542	0.000
C3	-1.405	0.908	0.000
Cl4	2.798	-0.177	0.000
Cl5	-2.522	-0.591	0.000
H6	-1.685	1.475	0.903
H7	-1.685	1.475	-0.903

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2246	2.6760	1.6640	3.7994	3.2537	3.2537
C2	1.2246		1.4514	2.8886	2.7652	2.1265	2.1265
C3	2.6760	1.4514		4.3400	1.8698	1.1020	1.1020
Cl4	1.6640	2.8886	4.3400		5.3358	4.8614	4.8614
Cl5	3.7994	2.7652	1.8698	5.3358		2.4051	2.4051
H6	3.2537	2.1265	1.1020	4.8614	2.4051		1.8052
H7	3.2537	2.1265	1.1020	4.8614	2.4051	1.8052

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.853	C2	C1	Cl4	179.964
C2	C3	Cl5	112.113	C2	C3	H6	112.052
C2	C3	H7	112.052	Cl5	C3	H6	105.105
Cl5	C3	H7	105.105	H6	C3	H7	109.978

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

using model chemistry: BLYP/aug-cc-pVDZ

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	-0.430
2	C	0.408
3	C	0.469
4	Cl	-0.016
5	Cl	-0.084
6	H	-0.174
7	H	-0.174

	x	y	z	Total
	0.953	1.600	0.000	1.863
CHELPG
AIM
ESP

	x	y	z
x	16.722	-0.273	0.000
y	-0.273	8.217	0.000
z	0.000	0.000	6.941

<r²>	313.092
(<r²>)^1/2	17.694

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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