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	hartrees
Energy at 0K	-1035.868536
Energy at 298.15K	-1035.869369
HF Energy	-1035.868536
Nuclear repulsion energy	214.926438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3029	2986	12.53
2	A'	2279	2246	121.61
3	A'	1443	1422	2.16
4	A'	1251	1233	60.86
5	A'	1103	1087	0.40
6	A'	633	624	81.24
7	A'	604	595	49.30
8	A'	385	379	4.47
9	A'	264	260	1.13
10	A'	84	83	1.21
11	A"	3080	3036	1.21
12	A"	1153	1136	0.43
13	A"	887	875	0.39
14	A"	273	269	0.01
15	A"	168	165	8.89

Atom	x (Å)	y (Å)	z (Å)
C1	1.174	0.244	0.000
C2	0.000	0.539	0.000
C3	-1.396	0.888	0.000
Cl4	2.770	-0.158	0.000
Cl5	-2.494	-0.603	0.000
H6	-1.675	1.454	0.892
H7	-1.675	1.454	-0.892

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2100	2.6494	1.6460	3.7642	3.2208	3.2208
C2	1.2100		1.4394	2.8560	2.7429	2.1069	2.1069
C3	2.6494	1.4394		4.2954	1.8510	1.0928	1.0928
Cl4	1.6460	2.8560	4.2954		5.2826	4.8114	4.8114
Cl5	3.7642	2.7429	1.8510	5.2826		2.3867	2.3867
H6	3.2208	2.1069	1.0928	4.8114	2.3867		1.7845
H7	3.2208	2.1069	1.0928	4.8114	2.3867	1.7845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.940	C2	C1	Cl4	179.944
C2	C3	Cl5	112.343	C2	C3	H6	111.892
C2	C3	H7	111.892	Cl5	C3	H6	105.424
Cl5	C3	H7	105.424	H6	C3	H7	109.473

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

using model chemistry: B97D3/TZVP

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	-0.233
2	C	0.312
3	C	-0.309
4	Cl	0.021
5	Cl	-0.131
6	H	0.170
7	H	0.170

	x	y	z	Total
	0.941	1.641	0.000	1.891
CHELPG
AIM
ESP

	x	y	z
x	14.399	-0.277	0.000
y	-0.277	6.270	0.000
z	0.000	0.000	4.814

<r²>	306.836
(<r²>)^1/2	17.517

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

using model chemistry: B97D3/TZVP

States and conformations

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