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	hartrees
Energy at 0K	-47.912321
Energy at 298.15K	-47.913262
HF Energy	-47.912321
Nuclear repulsion energy	67.483587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3139	22.78
2	A'	2362	2362	98.20
3	A'	1481	1481	1.88
4	A'	1317	1317	72.27
5	A'	1118	1118	0.40
6	A'	734	734	80.24
7	A'	621	621	33.01
8	A'	404	404	1.24
9	A'	281	281	2.09
10	A'	78	78	1.15
11	A"	3205	3205	4.01
12	A"	1203	1203	0.59
13	A"	905	905	1.28
14	A"	304	304	0.43
15	A"	167	167	8.93

Atom	x (Å)	y (Å)	z (Å)
C1	1.198	0.205	0.000
C2	0.000	0.536	0.000
C3	-1.425	0.931	0.000
Cl4	2.796	-0.246	0.000
Cl5	-2.519	-0.522	0.000
H6	-1.667	1.512	0.897
H7	-1.667	1.512	-0.897

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2434	2.7223	1.6595	3.7880	3.2751	3.2751
C2	1.2434		1.4788	2.9029	2.7324	2.1299	2.1299
C3	2.7223	1.4788		4.3817	1.8183	1.0958	1.0958
Cl4	1.6595	2.9029	4.3817		5.3219	4.8797	4.8797
Cl5	3.7880	2.7324	1.8183	5.3219		2.3804	2.3804
H6	3.2751	2.1299	1.0958	4.8797	2.3804		1.7936
H7	3.2751	2.1299	1.0958	4.8797	2.3804	1.7936

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.994	C2	C1	Cl4	179.710
C2	C3	Cl5	111.518	C2	C3	H6	110.757
C2	C3	H7	110.757	Cl5	C3	H6	106.909
Cl5	C3	H7	106.909	H6	C3	H7	109.846

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

using model chemistry: wB97X-D/CEP-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	0.141
2	C	-0.713
3	C	0.097
4	Cl	0.212
5	Cl	-0.134
6	H	0.198
7	H	0.198

	x	y	z	Total
	0.551	1.727	0.000	1.813
CHELPG
AIM
ESP

	x	y	z
x	13.222	-0.540	0.000
y	-0.540	5.727	0.000
z	0.000	0.000	3.861

<r²>	156.757
(<r²>)^1/2	12.520

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

using model chemistry: wB97X-D/CEP-31G*

States and conformations

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