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	hartrees
Energy at 0K	-1035.748663
Energy at 298.15K	-1035.749456
HF Energy	-1035.748663
Nuclear repulsion energy	213.017852

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3010	2987	11.79
2	A'	2262	2244	120.88
3	A'	1444	1433	1.11
4	A'	1241	1231	71.10
5	A'	1094	1086	1.22
6	A'	626	621	69.80
7	A'	598	594	60.99
8	A'	378	375	5.92
9	A'	250	248	0.54
10	A'	91	90	1.07
11	A"	3060	3036	2.08
12	A"	1148	1139	0.07
13	A"	884	877	0.94
14	A"	263	261	0.33
15	A"	178	177	5.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.186	0.249	0.000
C2	0.000	0.533	0.000
C3	-1.406	0.883	0.000
Cl4	2.799	-0.142	0.000
Cl5	-2.522	-0.616	0.000
H6	-1.692	1.451	0.896
H7	-1.692	1.451	-0.896

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2198	2.6686	1.6595	3.8082	3.2451	3.2451
C2	1.2198		1.4488	2.8794	2.7721	2.1230	2.1230
C3	2.6686	1.4488		4.3281	1.8691	1.0989	1.0989
Cl4	1.6595	2.8794	4.3281		5.3427	4.8484	4.8484
Cl5	3.8082	2.7721	1.8691	5.3427		2.4018	2.4018
H6	3.2451	2.1230	1.0989	4.8484	2.4018		1.7917
H7	3.2451	2.1230	1.0989	4.8484	2.4018	1.7917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.538	C2	C1	Cl4	179.881
C2	C3	Cl5	112.724	C2	C3	H6	112.148
C2	C3	H7	112.148	Cl5	C3	H6	105.063
Cl5	C3	H7	105.063	H6	C3	H7	109.218

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

using model chemistry: BLYP/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	-0.242
2	C	0.295
3	C	-0.422
4	Cl	0.104
5	Cl	-0.080
6	H	0.173
7	H	0.173

	x	y	z	Total
	0.967	1.705	0.000	1.960
CHELPG
AIM
ESP

	x	y	z
x	13.951	-0.208	0.000
y	-0.208	5.486	0.000
z	0.000	0.000	4.006

<r²>	312.575
(<r²>)^1/2	17.680

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

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

States and conformations

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