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	hartrees
Energy at 0K	-46.895990
Energy at 298.15K	-46.897311
HF Energy	-46.895990
Nuclear repulsion energy	67.918430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3320	2981	24.75
2	A'	2563	2301	72.47
3	A'	1610	1446	0.81
4	A'	1430	1284	96.21
5	A'	1166	1047	1.52
6	A'	803	721	83.52
7	A'	665	597	28.92
8	A'	473	425	0.18
9	A'	319	287	1.57
10	A'	98	88	1.12
11	A"	3392	3046	5.49
12	A"	1306	1173	1.26
13	A"	995	894	0.00
14	A"	402	361	0.01
15	A"	192	172	8.80

Atom	x (Å)	y (Å)	z (Å)
C1	1.184	0.213	0.000
C2	0.000	0.510	0.000
C3	-1.431	0.895	0.000
Cl4	2.792	-0.198	0.000
Cl5	-2.509	-0.546	0.000
H6	-1.666	1.470	0.887
H7	-1.666	1.470	-0.887

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2203	2.7019	1.6603	3.7701	3.2386	3.2386
C2	1.2203		1.4817	2.8806	2.7223	2.1179	2.1179
C3	2.7019	1.4817		4.3622	1.8003	1.0829	1.0829
Cl4	1.6603	2.8806	4.3622		5.3131	4.8422	4.8422
Cl5	3.7701	2.7223	1.8003	5.3131		2.3587	2.3587
H6	3.2386	2.1179	1.0829	4.8422	2.3587		1.7740
H7	3.2386	2.1179	1.0829	4.8422	2.3587	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.983	C2	C1	Cl4	179.748
C2	C3	Cl5	111.717	C2	C3	H6	110.369
C2	C3	H7	110.369	Cl5	C3	H6	107.148
Cl5	C3	H7	107.148	H6	C3	H7	109.989

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

using model chemistry: HF/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	0.209
2	C	-0.778
3	C	0.202
4	Cl	0.189
5	Cl	-0.165
6	H	0.171
7	H	0.171

	x	y	z	Total
	0.339	1.849	0.000	1.880
CHELPG
AIM
ESP

	x	y	z
x	11.962	-0.291	0.000
y	-0.291	5.429	0.000
z	0.000	0.000	3.742

<r²>	156.155
(<r²>)^1/2	12.496

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

using model chemistry: HF/CEP-31G*

States and conformations

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