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	hartrees
Energy at 0K	-1035.838448
Energy at 298.15K	-1035.839215
HF Energy	-1035.838448
Nuclear repulsion energy	213.481058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3006	2998	13.68
2	A'	2252	2246	131.79
3	A'	1445	1442	2.08
4	A'	1254	1251	65.58
5	A'	1093	1090	1.03
6	A'	614	612	66.02
7	A'	596	594	73.25
8	A'	370	369	6.21
9	A'	258	257	1.25
10	A'	87	86	1.18
11	A"	3052	3044	2.50
12	A"	1166	1163	0.72
13	A"	887	884	1.59
14	A"	255	255	0.03
15	A"	172	171	7.84

Atom	x (Å)	y (Å)	z (Å)
C1	1.181	0.254	0.000
C2	0.000	0.530	0.000
C3	-1.402	0.879	0.000
Cl4	2.792	-0.132	0.000
Cl5	-2.516	-0.624	0.000
H6	-1.689	1.444	0.895
H7	-1.689	1.444	-0.895

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2130	2.6575	1.6563	3.7998	3.2331	3.2331
C2	1.2130		1.4446	2.8693	2.7676	2.1184	2.1184
C3	2.6575	1.4446		4.3139	1.8715	1.0961	1.0961
Cl4	1.6563	2.8693	4.3139		5.3303	4.8332	4.8332
Cl5	3.7998	2.7676	1.8715	5.3303		2.4004	2.4004
H6	3.2331	2.1184	1.0961	4.8332	2.4004		1.7894
H7	3.2331	2.1184	1.0961	4.8332	2.4004	1.7894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.118	C2	C1	Cl4	179.652
C2	C3	Cl5	112.512	C2	C3	H6	112.259
C2	C3	H7	112.259	Cl5	C3	H6	104.941
Cl5	C3	H7	104.941	H6	C3	H7	109.432

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

using model chemistry: BLYP/6-311G*

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	-0.245
2	C	0.432
3	C	-0.630
4	Cl	-0.025
5	Cl	-0.082
6	H	0.275
7	H	0.275

	x	y	z	Total
	1.052	1.756	0.000	2.048
CHELPG
AIM
ESP

	x	y	z
x	14.720	-0.053	0.000
y	-0.053	5.823	0.000
z	0.000	0.000	4.032

<r²>	311.888
(<r²>)^1/2	17.660

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

using model chemistry: BLYP/6-311G*

States and conformations

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