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	hartrees
Energy at 0K	-1035.830917
Energy at 298.15K	-1035.831919
HF Energy	-1035.830917
Nuclear repulsion energy	215.064184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3091	2970	9.95
2	A'	2353	2261	98.13
3	A'	1482	1424	1.05
4	A'	1295	1244	67.63
5	A'	1123	1079	0.57
6	A'	688	661	78.15
7	A'	625	600	36.14
8	A'	412	396	2.02
9	A'	272	261	0.60
10	A'	94	91	1.05
11	A"	3144	3021	1.11
12	A"	1194	1147	0.11
13	A"	916	880	0.81
14	A"	313	301	0.34
15	A"	185	177	5.42

Atom	x (Å)	y (Å)	z (Å)
C1	1.174	0.239	0.000
C2	0.000	0.521	0.000
C3	-1.404	0.871	0.000
Cl4	2.778	-0.149	0.000
Cl5	-2.499	-0.597	0.000
H6	-1.674	1.445	0.889
H7	-1.674	1.445	-0.889

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2075	2.6549	1.6495	3.7677	3.2186	3.2186
C2	1.2075		1.4475	2.8571	2.7379	2.1091	2.1091
C3	2.6549	1.4475		4.3045	1.8317	1.0918	1.0918
Cl4	1.6495	2.8571	4.3045		5.2959	4.8115	4.8115
Cl5	3.7677	2.7379	1.8317	5.2959		2.3752	2.3752
H6	3.2186	2.1091	1.0918	4.8115	2.3752		1.7772
H7	3.2186	2.1091	1.0918	4.8115	2.3752	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.448	C2	C1	Cl4	179.861
C2	C3	Cl5	112.691	C2	C3	H6	111.554
C2	C3	H7	111.554	Cl5	C3	H6	105.877
Cl5	C3	H7	105.877	H6	C3	H7	108.955

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

using model chemistry: B3LYP/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	-0.256
2	C	0.261
3	C	-0.426
4	Cl	0.109
5	Cl	-0.064
6	H	0.187
7	H	0.187

	x	y	z	Total
	0.719	1.710	0.000	1.855
CHELPG
AIM
ESP

	x	y	z
x	12.943	-0.256	0.000
y	-0.256	5.352	0.000
z	0.000	0.000	3.947

<r²>	307.583
(<r²>)^1/2	17.538

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

using model chemistry: B3LYP/6-31G**

States and conformations

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