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	hartrees
Energy at 0K	-1024.370859
Energy at 298.15K	-1024.371748
HF Energy	-1024.370859
Nuclear repulsion energy	210.778303

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3321	2964	1.45
2	A'	2530	2258	74.21
3	A'	1593	1421	1.18
4	A'	1358	1212	49.52
5	A'	1146	1023	9.28
6	A'	807	720	36.70
7	A'	628	560	23.59
8	A'	448	400	0.09
9	A'	276	247	0.35
10	A'	95	84	1.29
11	A"	3430	3061	3.00
12	A"	1252	1117	0.57
13	A"	957	854	0.44
14	A"	366	326	0.97
15	A"	184	164	1.63

Atom	x (Å)	y (Å)	z (Å)
C1	1.169	0.231	0.000
C2	0.000	0.540	0.000
C3	-1.431	0.922	0.000
Cl4	2.834	-0.205	0.000
Cl5	-2.542	-0.570	0.000
H6	-1.692	1.507	0.905
H7	-1.692	1.507	-0.905

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2086	2.6899	1.7219	3.7967	3.2605	3.2605
C2	1.2086		1.4813	2.9304	2.7742	2.1491	2.1491
C3	2.6899	1.4813		4.4118	1.8604	1.1091	1.1091
Cl4	1.7219	2.9304	4.4118		5.3892	4.9233	4.9233
Cl5	3.7967	2.7742	1.8604	5.3892		2.4205	2.4205
H6	3.2605	2.1491	1.1091	4.9233	2.4205		1.8100
H7	3.2605	2.1491	1.1091	4.9233	2.4205	1.8100

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.838	C2	C1	Cl4	179.891
C2	C3	Cl5	111.734	C2	C3	H6	111.311
C2	C3	H7	111.311	Cl5	C3	H6	106.438
Cl5	C3	H7	106.438	H6	C3	H7	109.373

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

using model chemistry: B3LYP/STO-3G

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	-0.024
2	C	-0.013
3	C	-0.105
4	Cl	0.009
5	Cl	-0.132
6	H	0.133
7	H	0.133

	x	y	z	Total
	0.196	1.952	0.000	1.962
CHELPG
AIM
ESP

	x	y	z
x	7.946	-0.229	0.000
y	-0.229	2.440	0.000
z	0.000	0.000	1.214

<r²>	317.169
(<r²>)^1/2	17.809

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

using model chemistry: B3LYP/STO-3G

States and conformations

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