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	hartrees
Energy at 0K	-1035.887837
Energy at 298.15K	-1035.889053
HF Energy	-1035.887837
Nuclear repulsion energy	217.347012

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3101	3101	5.73
2	A'	2377	2377	75.32
3	A'	1471	1471	3.07
4	A'	1309	1309	47.78
5	A'	1125	1125	0.70
6	A'	746	746	61.54
7	A'	637	637	26.64
8	A'	463	463	0.33
9	A'	298	298	1.42
10	A'	96	96	1.19
11	A"	3156	3156	0.03
12	A"	1212	1212	0.23
13	A"	918	918	0.17
14	A"	393	393	0.04
15	A"	181	181	7.34

Atom	x (Å)	y (Å)	z (Å)
C1	1.160	0.233	0.000
C2	0.000	0.520	0.000
C3	-1.404	0.872	0.000
Cl4	2.747	-0.163	0.000
Cl5	-2.465	-0.581	0.000
H6	-1.663	1.446	0.885
H7	-1.663	1.446	-0.885

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1948	2.6423	1.6357	3.7155	3.1972	3.1972
C2	1.1948		1.4475	2.8305	2.6996	2.0992	2.0992
C3	2.6423	1.4475		4.2780	1.7986	1.0866	1.0866
Cl4	1.6357	2.8305	4.2780		5.2290	4.7768	4.7768
Cl5	3.7155	2.6996	1.7986	5.2290		2.3525	2.3525
H6	3.1972	2.0992	1.0866	4.7768	2.3525		1.7709
H7	3.1972	2.0992	1.0866	4.7768	2.3525	1.7709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.789	C2	C1	Cl4	179.850
C2	C3	Cl5	112.083	C2	C3	H6	111.065
C2	C3	H7	111.065	Cl5	C3	H6	106.633
Cl5	C3	H7	106.633	H6	C3	H7	109.154

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

using model chemistry: wB97X-D/aug-cc-pVQZ

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	-0.538
2	C	0.199
3	C	0.032
4	Cl	0.217
5	Cl	-0.150
6	H	0.120
7	H	0.120

	x	y	z	Total
	0.493	1.565	0.000	1.640
CHELPG
AIM
ESP

	x	y	z
x	14.705	-0.301	0.000
y	-0.301	7.891	0.000
z	0.000	0.000	6.844

<r²>	301.340
(<r²>)^1/2	17.359

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

using model chemistry: wB97X-D/aug-cc-pVQZ

States and conformations

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