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	hartrees
Energy at 0K	-1035.899695
Energy at 298.15K	-1035.900550
HF Energy	-1035.899695
Nuclear repulsion energy	215.110490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3084	2983	8.83
2	A'	2322	2246	103.52
3	A'	1456	1408	1.71
4	A'	1254	1213	57.60
5	A'	1127	1090	0.45
6	A'	676	654	91.11
7	A'	621	600	25.97
8	A'	371	359	2.07
9	A'	263	254	0.92
10	A'	80	77	1.23
11	A"	3144	3041	0.17
12	A"	1164	1126	0.26
13	A"	897	868	0.09
14	A"	270	261	0.10
15	A"	171	166	7.26

Atom	x (Å)	y (Å)	z (Å)
C1	1.177	0.224	0.000
C2	0.000	0.527	0.000
C3	-1.401	0.900	0.000
Cl4	2.771	-0.189	0.000
Cl5	-2.496	-0.566	0.000
H6	-1.666	1.469	0.897
H7	-1.666	1.469	-0.897

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2151	2.6643	1.6473	3.7570	3.2307	3.2307
C2	1.2151		1.4493	2.8623	2.7252	2.1139	2.1139
C3	2.6643	1.4493		4.3116	1.8303	1.0951	1.0951
Cl4	1.6473	2.8623	4.3116		5.2813	4.8214	4.8214
Cl5	3.7570	2.7252	1.8303	5.2813		2.3739	2.3739
H6	3.2307	2.1139	1.0951	4.8214	2.3739		1.7941
H7	3.2307	2.1139	1.0951	4.8214	2.3739	1.7941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.536	C2	C1	Cl4	179.935
C2	C3	Cl5	111.872	C2	C3	H6	111.605
C2	C3	H7	111.605	Cl5	C3	H6	105.723
Cl5	C3	H7	105.723	H6	C3	H7	109.997

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

using model chemistry: TPSSh/aug-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	-0.458
2	C	0.767
3	C	-0.098
4	Cl	-0.220
5	Cl	-0.090
6	H	0.049
7	H	0.049

	x	y	z	Total
	0.754	1.598	0.000	1.767
CHELPG
AIM
ESP

	x	y	z
x	15.559	-0.344	0.000
y	-0.344	7.874	0.000
z	0.000	0.000	6.704

<r²>	306.981
(<r²>)^1/2	17.521

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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