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	hartrees
Energy at 0K	-1035.480057
Energy at 298.15K	-1035.480901
HF Energy	-1035.250697
Nuclear repulsion energy	215.651813

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	2975	9.43
2	A'	2314	2209	89.00
3	A'	1490	1422	1.83
4	A'	1318	1258	61.32
5	A'	1121	1070	0.35
6	A'	707	675	72.67
7	A'	618	590	27.25
8	A'	386	368	0.93
9	A'	257	245	0.80
10	A'	84	80	1.16
11	A"	3172	3027	0.40
12	A"	1204	1149	0.74
13	A"	926	883	0.16
14	A"	246	235	0.05
15	A"	161	153	8.70

Atom	x (Å)	y (Å)	z (Å)
C1	1.169	0.228	0.000
C2	0.000	0.521	0.000
C3	-1.398	0.885	0.000
Cl4	2.769	-0.177	0.000
Cl5	-2.494	-0.571	0.000
H6	-1.655	1.458	0.886
H7	-1.655	1.458	-0.886

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2050	2.6501	1.6508	3.7487	3.2055	3.2055
C2	1.2050		1.4452	2.8558	2.7220	2.0988	2.0988
C3	2.6501	1.4452		4.3009	1.8222	1.0863	1.0863
Cl4	1.6508	2.8558	4.3009		5.2775	4.7997	4.7997
Cl5	3.7487	2.7220	1.8222	5.2775		2.3679	2.3679
H6	3.2055	2.0988	1.0863	4.7997	2.3679		1.7729
H7	3.2055	2.0988	1.0863	4.7997	2.3679	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.417	C2	C1	Cl4	179.821
C2	C3	Cl5	112.320	C2	C3	H6	111.222
C2	C3	H7	111.222	Cl5	C3	H6	106.224
Cl5	C3	H7	106.224	H6	C3	H7	109.377

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

using model chemistry: B2PLYP/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	-0.234
2	C	0.264
3	C	-0.267
4	Cl	0.022
5	Cl	-0.117
6	H	0.166
7	H	0.166

	x	y	z	Total
	0.670	1.625	0.000	1.758
CHELPG
AIM
ESP

	x	y	z
x	13.077	-0.292	0.000
y	-0.292	6.076	0.000
z	0.000	0.000	4.721

<r²>	306.211
(<r²>)^1/2	17.499

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

using model chemistry: B2PLYP/TZVP

States and conformations

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