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	hartrees
Energy at 0K	-1035.860925
Energy at 298.15K	-1035.862151
HF Energy	-1035.860925
Nuclear repulsion energy	217.360317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	2966	6.35
2	A'	2377	2270	73.93
3	A'	1473	1407	2.97
4	A'	1310	1251	47.33
5	A'	1126	1075	0.60
6	A'	746	713	62.05
7	A'	637	609	26.81
8	A'	465	444	0.25
9	A'	300	286	1.34
10	A'	97	93	1.19
11	A"	3160	3018	0.01
12	A"	1213	1158	0.32
13	A"	919	878	0.23
14	A"	396	379	0.13
15	A"	185	177	7.73

Atom	x (Å)	y (Å)	z (Å)
C1	1.162	0.233	0.000
C2	0.000	0.519	0.000
C3	-1.405	0.870	0.000
Cl4	2.747	-0.162	0.000
Cl5	-2.466	-0.580	0.000
H6	-1.663	1.446	0.886
H7	-1.663	1.446	-0.886

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1966	2.6446	1.6337	3.7175	3.1993	3.1993
C2	1.1966		1.4480	2.8303	2.6996	2.0998	2.0998
C3	2.6446	1.4480		4.2783	1.7972	1.0874	1.0874
Cl4	1.6337	2.8303	4.2783		5.2296	4.7769	4.7769
Cl5	3.7175	2.6996	1.7972	5.2296		2.3524	2.3524
H6	3.1993	2.0998	1.0874	4.7769	2.3524		1.7714
H7	3.1993	2.0998	1.0874	4.7769	2.3524	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.790	C2	C1	Cl4	179.854
C2	C3	Cl5	112.134	C2	C3	H6	111.029
C2	C3	H7	111.029	Cl5	C3	H6	106.676
Cl5	C3	H7	106.676	H6	C3	H7	109.088

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

using model chemistry: wB97X-D/Def2TZVPP

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	0.096
2	C	-0.195
3	C	-0.091
4	Cl	0.049
5	Cl	-0.124
6	H	0.132
7	H	0.132

	x	y	z	Total
	0.500	1.545	0.000	1.624
CHELPG
AIM
ESP

	x	y	z
x	13.734	-0.315	0.000
y	-0.315	6.799	0.000
z	0.000	0.000	5.559

<r²>	301.255
(<r²>)^1/2	17.357

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

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

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