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	hartrees
Energy at 0K	-1035.921078
Energy at 298.15K	-1035.922111
HF Energy	-1035.921078
Nuclear repulsion energy	215.382529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3087	2980	8.56
2	A'	2342	2261	99.75
3	A'	1476	1425	2.50
4	A'	1290	1245	59.47
5	A'	1114	1076	0.33
6	A'	681	658	76.84
7	A'	617	596	36.39
8	A'	420	406	1.69
9	A'	281	272	1.31
10	A'	91	88	1.23
11	A"	3137	3028	0.31
12	A"	1188	1147	0.54
13	A"	912	881	0.30
14	A"	331	319	0.14
15	A"	178	171	8.88

Atom	x (Å)	y (Å)	z (Å)
C1	1.167	0.242	0.000
C2	0.000	0.527	0.000
C3	-1.399	0.877	0.000
Cl4	2.770	-0.152	0.000
Cl5	-2.492	-0.599	0.000
H6	-1.669	1.445	0.888
H7	-1.669	1.445	-0.888

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2007	2.6425	1.6513	3.7541	3.2055	3.2055
C2	1.2007		1.4418	2.8520	2.7345	2.1017	2.1017
C3	2.6425	1.4418		4.2938	1.8372	1.0879	1.0879
Cl4	1.6513	2.8520	4.2938		5.2812	4.8004	4.8004
Cl5	3.7541	2.7345	1.8372	5.2812		2.3760	2.3760
H6	3.2055	2.1017	1.0879	4.8004	2.3760		1.7750
H7	3.2055	2.1017	1.0879	4.8004	2.3760	1.7750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.623	C2	C1	Cl4	179.898
C2	C3	Cl5	112.451	C2	C3	H6	111.596
C2	C3	H7	111.596	Cl5	C3	H6	105.769
Cl5	C3	H7	105.769	H6	C3	H7	109.329

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

using model chemistry: B3LYP/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	-0.228
2	C	0.260
3	C	-0.299
4	Cl	0.030
5	Cl	-0.120
6	H	0.178
7	H	0.178

	x	y	z	Total
	0.751	1.666	0.000	1.827
CHELPG
AIM
ESP

	x	y	z
x	13.687	-0.230	0.000
y	-0.230	6.178	0.000
z	0.000	0.000	4.779

<r²>	306.504
(<r²>)^1/2	17.507

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

using model chemistry: B3LYP/TZVP

States and conformations

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