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	hartrees
Energy at 0K	-1035.863348
Energy at 298.15K	-1035.864547
HF Energy	-1035.863348
Nuclear repulsion energy	216.084145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	2977	7.86
2	A'	2378	2279	90.21
3	A'	1447	1387	2.79
4	A'	1276	1223	52.63
5	A'	1148	1100	1.71
6	A'	730	699	74.06
7	A'	645	618	27.89
8	A'	452	433	0.84
9	A'	297	284	1.19
10	A'	96	92	1.09
11	A"	3167	3035	0.11
12	A"	1182	1133	0.20
13	A"	903	866	0.79
14	A"	384	368	0.16
15	A"	190	182	6.72

Atom	x (Å)	y (Å)	z (Å)
C1	1.175	0.220	0.000
C2	0.000	0.509	0.000
C3	-1.398	0.875	0.000
Cl4	2.767	-0.175	0.000
Cl5	-2.493	-0.562	0.000
H6	-1.655	1.460	0.892
H7	-1.655	1.460	-0.892

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2100	2.6554	1.6404	3.7509	3.2163	3.2163
C2	1.2100		1.4455	2.8504	2.7138	2.1073	2.1073
C3	2.6554	1.4455		4.2957	1.8068	1.0974	1.0974
Cl4	1.6404	2.8504	4.2957		5.2747	4.7987	4.7987
Cl5	3.7509	2.7138	1.8068	5.2747		2.3636	2.3636
H6	3.2163	2.1073	1.0974	4.7987	2.3636		1.7845
H7	3.2163	2.1073	1.0974	4.7987	2.3636	1.7845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.155	C2	C1	Cl4	179.874
C2	C3	Cl5	112.643	C2	C3	H6	111.195
C2	C3	H7	111.195	Cl5	C3	H6	106.377
Cl5	C3	H7	106.377	H6	C3	H7	108.792

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

using model chemistry: mPW1PW91/cc-pVDZ

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	-0.481
2	C	0.513
3	C	-0.122
4	Cl	-0.044
5	Cl	-0.109
6	H	0.122
7	H	0.122

	x	y	z	Total
	0.649	1.563	0.000	1.692
CHELPG
AIM
ESP

	x	y	z
x	12.917	-0.393	0.000
y	-0.393	5.469	0.000
z	0.000	0.000	3.999

<r²>	305.142
(<r²>)^1/2	17.468

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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