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	hartrees
Energy at 0K	-1035.768615
Energy at 298.15K	-1035.769820
HF Energy	-1035.768615
Nuclear repulsion energy	216.962709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3102	3102	7.44
2	A'	2398	2398	73.79
3	A'	1470	1470	1.73
4	A'	1306	1306	55.68
5	A'	1130	1130	0.36
6	A'	750	750	64.10
7	A'	637	637	26.84
8	A'	457	457	0.35
9	A'	299	299	0.91
10	A'	97	97	1.05
11	A"	3162	3162	0.18
12	A"	1205	1205	0.17
13	A"	918	918	0.35
14	A"	382	382	0.12
15	A"	188	188	5.93

Atom	x (Å)	y (Å)	z (Å)
C1	1.164	0.229	0.000
C2	0.000	0.519	0.000
C3	-1.405	0.875	0.000
Cl4	2.752	-0.167	0.000
Cl5	-2.471	-0.577	0.000
H6	-1.665	1.452	0.888
H7	-1.665	1.452	-0.888

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1992	2.6484	1.6367	3.7232	3.2073	3.2073
C2	1.1992		1.4492	2.8360	2.7029	2.1054	2.1054
C3	2.6484	1.4492		4.2851	1.8013	1.0908	1.0908
Cl4	1.6367	2.8360	4.2851		5.2389	4.7875	4.7875
Cl5	3.7232	2.7029	1.8013	5.2389		2.3569	2.3569
H6	3.2073	2.1054	1.0908	4.7875	2.3569		1.7764
H7	3.2073	2.1054	1.0908	4.7875	2.3569	1.7764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.725	C2	C1	Cl4	179.942
C2	C3	Cl5	112.064	C2	C3	H6	111.194
C2	C3	H7	111.194	Cl5	C3	H6	106.565
Cl5	C3	H7	106.565	H6	C3	H7	109.031

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

using model chemistry: wB97X-D/6-31G(2df,p)

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	-0.114
2	C	0.199
3	C	-0.341
4	Cl	-0.015
5	Cl	-0.139
6	H	0.204
7	H	0.204

	x	y	z	Total
	0.502	1.633	0.000	1.708
CHELPG
AIM
ESP

	x	y	z
x	13.160	-0.369	0.000
y	-0.369	6.136	0.000
z	0.000	0.000	4.943

<r²>	302.038
(<r²>)^1/2	17.379

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

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

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