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	hartrees
Energy at 0K	-1035.758197
Energy at 298.15K	-1035.758959
HF Energy	-1035.758197
Nuclear repulsion energy	212.970342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3011	2995	9.81
2	A'	2247	2235	128.53
3	A'	1436	1428	1.52
4	A'	1242	1235	71.76
5	A'	1088	1083	1.23
6	A'	620	617	77.89
7	A'	595	592	59.64
8	A'	372	370	5.45
9	A'	246	244	0.89
10	A'	89	89	1.30
11	A"	3061	3045	0.36
12	A"	1145	1139	0.28
13	A"	884	879	0.67
14	A"	255	253	0.26
15	A"	176	175	8.15

Atom	x (Å)	y (Å)	z (Å)
C1	1.187	0.250	0.000
C2	0.000	0.540	0.000
C3	-1.408	0.888	0.000
Cl4	2.798	-0.149	0.000
Cl5	-2.520	-0.614	0.000
H6	-1.692	1.455	0.897
H7	-1.692	1.455	-0.897

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2218	2.6720	1.6593	3.8066	3.2476	3.2476
C2	1.2218		1.4502	2.8811	2.7722	2.1227	2.1227
C3	2.6720	1.4502		4.3313	1.8696	1.0988	1.0988
Cl4	1.6593	2.8811	4.3313		5.3383	4.8514	4.8514
Cl5	3.8066	2.7722	1.8696	5.3383		2.4030	2.4030
H6	3.2476	2.1227	1.0988	4.8514	2.4030		1.7941
H7	3.2476	2.1227	1.0988	4.8514	2.4030	1.7941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.854	C2	C1	Cl4	179.840
C2	C3	Cl5	112.634	C2	C3	H6	112.036
C2	C3	H7	112.036	Cl5	C3	H6	105.119
Cl5	C3	H7	105.119	H6	C3	H7	109.449

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

using model chemistry: BLYP/6-31+G**

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	-0.365
2	C	0.225
3	C	-0.571
4	Cl	0.327
5	Cl	-0.043
6	H	0.214
7	H	0.214

	x	y	z	Total
	1.025	1.712	0.000	1.995
CHELPG
AIM
ESP

	x	y	z
x	15.670	-0.317	0.000
y	-0.317	6.813	0.000
z	0.000	0.000	5.451

<r²>	313.098
(<r²>)^1/2	17.695

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

using model chemistry: BLYP/6-31+G**

States and conformations

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