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	hartrees
Energy at 0K	-1035.327404
Energy at 298.15K	-1035.328408
HF Energy	-1035.327404
Nuclear repulsion energy	214.328576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3002	2985	9.46
2	A'	2278	2265	106.67
3	A'	1389	1381	2.70
4	A'	1213	1206	52.22
5	A'	1120	1113	2.49
6	A'	674	670	83.50
7	A'	621	617	30.56
8	A'	413	410	2.76
9	A'	280	278	1.28
10	A'	92	91	1.10
11	A"	3057	3039	0.46
12	A"	1126	1120	0.11
13	A"	863	858	1.05
14	A"	333	331	0.04
15	A"	182	181	6.61

Atom	x (Å)	y (Å)	z (Å)
C1	1.188	0.223	0.000
C2	0.000	0.520	0.000
C3	-1.400	0.886	0.000
Cl4	2.786	-0.180	0.000
Cl5	-2.515	-0.568	0.000
H6	-1.668	1.473	0.900
H7	-1.668	1.473	-0.900

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2247	2.6712	1.6475	3.7867	3.2446	3.2446
C2	1.2247		1.4466	2.8722	2.7403	2.1212	2.1212
C3	2.6712	1.4466		4.3187	1.8325	1.1077	1.1077
Cl4	1.6475	2.8722	4.3187		5.3149	4.8345	4.8345
Cl5	3.7867	2.7403	1.8325	5.3149		2.3863	2.3863
H6	3.2446	2.1212	1.1077	4.8345	2.3863		1.8005
H7	3.2446	2.1212	1.1077	4.8345	2.3863	1.8005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.373	C2	C1	Cl4	179.874
C2	C3	Cl5	112.844	C2	C3	H6	111.600
C2	C3	H7	111.600	Cl5	C3	H6	105.858
Cl5	C3	H7	105.858	H6	C3	H7	108.729

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.464
2	C	0.504
3	C	-0.132
4	Cl	-0.021
5	Cl	-0.107
6	H	0.110
7	H	0.110

	x	y	z	Total
	0.862	1.485	0.000	1.717
CHELPG
AIM
ESP

	x	y	z
x	13.911	-0.450	0.000
y	-0.450	5.613	0.000
z	0.000	0.000	4.082

<r²>	309.436
(<r²>)^1/2	17.591

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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