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	hartrees
Energy at 0K	-1035.680649
Energy at 298.15K	-1035.681849
HF Energy	-1035.680649
Nuclear repulsion energy	212.154253

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3142	6.63
2	A'	2411	2411	70.94
3	A'	1518	1518	4.14
4	A'	1333	1333	44.40
5	A'	1130	1130	7.42
6	A'	700	700	64.04
7	A'	613	613	35.55
8	A'	471	471	1.29
9	A'	291	291	1.08
10	A'	96	96	1.29
11	A"	3212	3212	0.21
12	A"	1233	1233	0.05
13	A"	937	937	1.54
14	A"	416	416	0.41
15	A"	184	184	6.81

Atom	x (Å)	y (Å)	z (Å)
C1	1.163	0.233	0.000
C2	0.000	0.550	0.000
C3	-1.394	0.933	0.000
Cl4	2.808	-0.220	0.000
Cl5	-2.530	-0.562	0.000
H6	-1.666	1.496	0.893
H7	-1.666	1.496	-0.893

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2059	2.6513	1.7055	3.7785	3.2242	3.2242
C2	1.2059		1.4454	2.9114	2.7642	2.1131	2.1131
C3	2.6513	1.4454		4.3567	1.8785	1.0895	1.0895
Cl4	1.7055	2.9114	4.3567		5.3490	4.8736	4.8736
Cl5	3.7785	2.7642	1.8785	5.3490		2.4038	2.4038
H6	3.2242	2.1131	1.0895	4.8736	2.4038		1.7853
H7	3.2242	2.1131	1.0895	4.8736	2.4038	1.7853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.884	C2	C1	Cl4	179.847
C2	C3	Cl5	111.871	C2	C3	H6	112.186
C2	C3	H7	112.186	Cl5	C3	H6	105.049
Cl5	C3	H7	105.049	H6	C3	H7	110.038

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	-0.295
2	C	-0.027
3	C	-0.559
4	Cl	0.382
5	Cl	-0.013
6	H	0.256
7	H	0.256

	x	y	z	Total
	0.538	2.118	0.000	2.185
CHELPG
AIM
ESP

	x	y	z
x	12.098	-0.198	0.000
y	-0.198	4.965	0.000
z	0.000	0.000	3.246

<r²>	314.207
(<r²>)^1/2	17.726

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)