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	hartrees
Energy at 0K	-1035.752961
Energy at 298.15K	-1035.754061
HF Energy	-1035.752961
Nuclear repulsion energy	216.136138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	3113	9.00
2	A'	2398	2398	80.40
3	A'	1481	1481	1.88
4	A'	1325	1325	57.19
5	A'	1131	1131	0.34
6	A'	748	748	68.75
7	A'	635	635	29.51
8	A'	431	431	0.51
9	A'	282	282	0.52
10	A'	97	97	1.06
11	A"	3174	3174	0.55
12	A"	1219	1219	0.17
13	A"	922	922	0.74
14	A"	333	333	0.43
15	A"	186	186	5.99

Atom	x (Å)	y (Å)	z (Å)
C1	1.169	0.232	0.000
C2	0.000	0.519	0.000
C3	-1.408	0.873	0.000
Cl4	2.765	-0.166	0.000
Cl5	-2.484	-0.578	0.000
H6	-1.665	1.452	0.888
H7	-1.665	1.452	-0.888

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2034	2.6553	1.6451	3.7417	3.2108	3.2108
C2	1.2034		1.4519	2.8484	2.7160	2.1054	2.1054
C3	2.6553	1.4519		4.3004	1.8064	1.0913	1.0913
Cl4	1.6451	2.8484	4.3004		5.2654	4.7994	4.7994
Cl5	3.7417	2.7160	1.8064	5.2654		2.3628	2.3628
H6	3.2108	2.1054	1.0913	4.7994	2.3628		1.7761
H7	3.2108	2.1054	1.0913	4.7994	2.3628	1.7761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.725	C2	C1	Cl4	179.818
C2	C3	Cl5	112.475	C2	C3	H6	110.966
C2	C3	H7	110.966	Cl5	C3	H6	106.642
Cl5	C3	H7	106.642	H6	C3	H7	108.935

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

using model chemistry: wB97X-D/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	-0.270
2	C	0.223
3	C	-0.446
4	Cl	0.119
5	Cl	-0.048
6	H	0.211
7	H	0.211

	x	y	z	Total
	0.524	1.722	0.000	1.800
CHELPG
AIM
ESP

	x	y	z
x	12.361	-0.351	0.000
y	-0.351	5.310	0.000
z	0.000	0.000	3.943

<r²>	304.692
(<r²>)^1/2	17.455

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

using model chemistry: wB97X-D/6-31G**

States and conformations

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