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	hartrees
Energy at 0K	-1035.367598
Energy at 298.15K	-1035.368459
HF Energy	-1035.367598
Nuclear repulsion energy	214.923574

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3009	2974	8.93
2	A'	2269	2243	112.61
3	A'	1418	1402	2.99
4	A'	1239	1225	54.06
5	A'	1109	1096	0.55
6	A'	660	653	86.72
7	A'	609	602	33.55
8	A'	388	383	2.74
9	A'	266	263	1.32
10	A'	87	86	1.29
11	A"	3057	3022	0.29
12	A"	1140	1127	0.40
13	A"	875	865	0.56
14	A"	275	272	0.01
15	A"	170	169	9.32

Atom	x (Å)	y (Å)	z (Å)
C1	1.178	0.234	0.000
C2	0.000	0.528	0.000
C3	-1.395	0.884	0.000
Cl4	2.775	-0.168	0.000
Cl5	-2.502	-0.585	0.000
H6	-1.666	1.461	0.894
H7	-1.666	1.461	-0.894

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2139	2.6539	1.6468	3.7696	3.2236	3.2236
C2	1.2139		1.4400	2.8608	2.7381	2.1083	2.1083
C3	2.6539	1.4400		4.3007	1.8387	1.0978	1.0978
Cl4	1.6468	2.8608	4.3007		5.2931	4.8139	4.8139
Cl5	3.7696	2.7381	1.8387	5.2931		2.3833	2.3833
H6	3.2236	2.1083	1.0978	4.8139	2.3833		1.7880
H7	3.2236	2.1083	1.0978	4.8139	2.3833	1.7880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.717	C2	C1	Cl4	179.899
C2	C3	Cl5	112.692	C2	C3	H6	111.645
C2	C3	H7	111.645	Cl5	C3	H6	105.726
Cl5	C3	H7	105.726	H6	C3	H7	109.053

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

using model chemistry: PBEPBEultrafine/TZVP

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	-0.253
2	C	0.311
3	C	-0.352
4	Cl	0.033
5	Cl	-0.109
6	H	0.185
7	H	0.185

	x	y	z	Total
	0.906	1.578	0.000	1.819
CHELPG
AIM
ESP

	x	y	z
x	14.487	-0.353	0.000
y	-0.353	6.269	0.000
z	0.000	0.000	4.855

<r²>	307.629
(<r²>)^1/2	17.539

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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