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	hartrees
Energy at 0K	-1030.550344
Energy at 298.15K	-1030.551620
HF Energy	-1030.361229
Nuclear repulsion energy	214.950242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3130	5.49
2	A'	2342	2342	72.36
3	A'	1549	1549	2.33
4	A'	1337	1337	41.10
5	A'	1100	1100	5.14
6	A'	698	698	55.90
7	A'	625	625	41.43
8	A'	482	482	0.94
9	A'	309	309	0.91
10	A'	97	97	1.15
11	A"	3183	3183	0.21
12	A"	1269	1269	0.01
13	A"	935	935	1.60
14	A"	448	448	0.42
15	A"	190	190	7.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.174	0.234	0.000
C2	0.000	0.524	0.000
C3	-1.406	0.893	0.000
Cl4	2.773	-0.168	0.000
Cl5	-2.495	-0.587	0.000
H6	-1.668	1.462	0.892
H7	-1.668	1.462	-0.892

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2092	2.6624	1.6492	3.7599	3.2220	3.2220
C2	1.2092		1.4533	2.8584	2.7316	2.1114	2.1114
C3	2.6624	1.4533		4.3116	1.8384	1.0897	1.0897
Cl4	1.6492	2.8584	4.3116		5.2853	4.8146	4.8146
Cl5	3.7599	2.7316	1.8384	5.2853		2.3829	2.3829
H6	3.2220	2.1114	1.0897	4.8146	2.3829		1.7834
H7	3.2220	2.1114	1.0897	4.8146	2.3829	1.7834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.171	C2	C1	Cl4	179.783
C2	C3	Cl5	111.632	C2	C3	H6	111.454
C2	C3	H7	111.454	Cl5	C3	H6	106.100
Cl5	C3	H7	106.100	H6	C3	H7	109.833

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

using model chemistry: B2PLYP=FULL/3-21G*

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

using model chemistry: B2PLYP=FULL/3-21G*

States and conformations

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