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	hartrees
Energy at 0K	-1035.327392
Energy at 298.15K	-1035.328393
HF Energy	-1035.327392
Nuclear repulsion energy	214.363422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3000	2982	9.50
2	A'	2278	2265	106.62
3	A'	1389	1381	2.68
4	A'	1213	1206	52.06
5	A'	1119	1113	2.47
6	A'	672	668	82.97
7	A'	620	617	30.99
8	A'	413	410	2.81
9	A'	280	278	1.29
10	A'	92	91	1.09
11	A"	3055	3037	0.46
12	A"	1126	1119	0.11
13	A"	863	858	1.04
14	A"	333	331	0.04
15	A"	181	180	6.63

Atom	x (Å)	y (Å)	z (Å)
C1	1.188	0.223	0.000
C2	0.000	0.522	0.000
C3	-1.400	0.887	0.000
Cl4	2.785	-0.182	0.000
Cl5	-2.513	-0.568	0.000
H6	-1.668	1.474	0.900
H7	-1.668	1.474	-0.900

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2247	2.6713	1.6474	3.7846	3.2451	3.2451
C2	1.2247		1.4466	2.8721	2.7395	2.1213	2.1213
C3	2.6713	1.4466		4.3187	1.8323	1.1077	1.1077
Cl4	1.6474	2.8721	4.3187		5.3120	4.8351	4.8351
Cl5	3.7846	2.7395	1.8323	5.3120		2.3863	2.3863
H6	3.2451	2.1213	1.1077	4.8351	2.3863		1.8005
H7	3.2451	2.1213	1.1077	4.8351	2.3863	1.8005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.499	C2	C1	Cl4	179.899
C2	C3	Cl5	112.803	C2	C3	H6	111.606
C2	C3	H7	111.606	Cl5	C3	H6	105.874
Cl5	C3	H7	105.874	H6	C3	H7	108.728

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

using model chemistry: PBEPBEultrafine/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
	0.859	1.484	0.000	1.715
CHELPG
AIM
ESP

	x	y	z
x	13.902	-0.460	0.000
y	-0.460	5.618	0.000
z	0.000	0.000	4.082

<r²>	309.227
(<r²>)^1/2	17.585

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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