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	hartrees
Energy at 0K	-1030.550340
Energy at 298.15K
HF Energy	-1030.361225
Nuclear repulsion energy	214.951224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3129	5.49
2	A'	2342	2342	72.38
3	A'	1548	1548	2.34
4	A'	1337	1337	41.10
5	A'	1100	1100	5.13
6	A'	698	698	55.85
7	A'	625	625	41.51
8	A'	482	482	0.95
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"	934	934	1.60
14	A"	447	447	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	3.7600	3.2219	3.2219
C2	1.2092		1.4533	2.8583	2.7316	2.1114	2.1114
C3	2.6624	1.4533		4.3116	1.8384	1.0897	1.0897
Cl4	1.6492	2.8583	4.3116		5.2854	4.8145	4.8145
Cl5	3.7600	2.7316	1.8384	5.2854		2.3829	2.3829
H6	3.2219	2.1114	1.0897	4.8145	2.3829		1.7834
H7	3.2219	2.1114	1.0897	4.8145	2.3829	1.7834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.164	C2	C1	Cl4	179.789
C2	C3	Cl5	111.633	C2	C3	H6	111.453
C2	C3	H7	111.453	Cl5	C3	H6	106.101
Cl5	C3	H7	106.101	H6	C3	H7	109.832

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

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

States and conformations

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