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	hartrees
Energy at 0K	-1033.556039
Energy at 298.15K	-1033.557620
HF Energy	-1033.556039
Nuclear repulsion energy	212.909728

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3303	2983	7.27
2	A'	2561	2312	46.72
3	A'	1631	1472	2.55
4	A'	1428	1290	65.00
5	A'	1175	1061	18.76
6	A'	769	695	52.67
7	A'	657	593	55.26
8	A'	555	501	8.24
9	A'	328	297	1.35
10	A'	108	98	1.58
11	A"	3377	3049	0.03
12	A"	1329	1200	0.33
13	A"	1014	916	0.33
14	A"	576	520	0.26
15	A"	212	191	7.96

Atom	x (Å)	y (Å)	z (Å)
C1	1.151	0.244	0.000
C2	0.000	0.538	0.000
C3	-1.397	0.915	0.000
Cl4	2.803	-0.182	0.000
Cl5	-2.520	-0.589	0.000
H6	-1.670	1.463	0.884
H7	-1.670	1.463	-0.884

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1882	2.6349	1.7058	3.7646	3.1975	3.1975
C2	1.1882		1.4468	2.8940	2.7604	2.1034	2.1034
C3	2.6349	1.4468		4.3407	1.8767	1.0752	1.0752
Cl4	1.7058	2.8940	4.3407		5.3384	4.8468	4.8468
Cl5	3.7646	2.7604	1.8767	5.3384		2.3903	2.3903
H6	3.1975	2.1034	1.0752	4.8468	2.3903		1.7676
H7	3.1975	2.1034	1.0752	4.8468	2.3903	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.222	C2	C1	Cl4	179.836
C2	C3	Cl5	111.665	C2	C3	H6	112.192
C2	C3	H7	112.192	Cl5	C3	H6	104.871
Cl5	C3	H7	104.871	H6	C3	H7	110.572

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

using model chemistry: HF/6-31G

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	-0.275
2	C	-0.227
3	C	-0.410
4	Cl	0.431
5	Cl	-0.037
6	H	0.259
7	H	0.259

	x	y	z	Total
	0.394	2.367	0.000	2.399
CHELPG
AIM
ESP

	x	y	z
x	11.359	0.160	0.000
y	0.160	4.963	0.000
z	0.000	0.000	3.154

<r²>	313.292
(<r²>)^1/2	17.700

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

using model chemistry: HF/6-31G

States and conformations

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