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	hartrees
Energy at 0K	-1035.472793
Energy at 298.15K	-1035.473741
HF Energy	-1035.243014
Nuclear repulsion energy	215.795898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	3110	10.70
2	A'	2312	2312	93.11
3	A'	1483	1483	1.62
4	A'	1322	1322	63.10
5	A'	1132	1132	0.24
6	A'	711	711	78.67
7	A'	629	629	27.42
8	A'	391	391	0.67
9	A'	272	272	1.24
10	A'	92	92	1.19
11	A"	3164	3164	0.93
12	A"	1216	1216	1.19
13	A"	927	927	0.73
14	A"	268	268	0.00
15	A"	177	177	7.91

Atom	x (Å)	y (Å)	z (Å)
C1	1.178	0.230	0.000
C2	0.000	0.495	0.000
C3	-1.397	0.875	0.000
Cl4	2.773	-0.169	0.000
Cl5	-2.501	-0.566	0.000
H6	-1.647	1.451	0.888
H7	-1.647	1.451	-0.888

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2070	2.6541	1.6441	3.7643	3.2034	3.2034
C2	1.2070		1.4477	2.8509	2.7170	2.1020	2.1020
C3	2.6541	1.4477		4.2982	1.8155	1.0883	1.0883
Cl4	1.6441	2.8509	4.2982		5.2888	4.7908	4.7908
Cl5	3.7643	2.7170	1.8155	5.2888		2.3639	2.3639
H6	3.2034	2.1020	1.0883	4.7908	2.3639		1.7769
H7	3.2034	2.1020	1.0883	4.7908	2.3639	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.429	C2	C1	Cl4	178.590
C2	C3	Cl5	112.249	C2	C3	H6	111.174
C2	C3	H7	111.174	Cl5	C3	H6	106.282
Cl5	C3	H7	106.282	H6	C3	H7	109.441

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

using model chemistry: B2PLYP/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	-0.277
2	C	0.329
3	C	-0.306
4	Cl	-0.047
5	Cl	-0.076
6	H	0.189
7	H	0.189

	x	y	z	Total
	0.711	1.675	0.000	1.820
CHELPG
AIM
ESP

	x	y	z
x	13.122	-0.184	0.000
y	-0.184	5.556	0.000
z	0.000	0.000	3.938

<r²>	307.057
(<r²>)^1/2	17.523

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

using model chemistry: B2PLYP/6-311G**

States and conformations

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