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	hartrees
Energy at 0K	-116.659752
Energy at 298.15K
HF Energy	-116.659752
Nuclear repulsion energy	58.427393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3481	3377	63.11	33.49	0.26	0.42
2	A₁	3028	2937	19.25	208.37	0.01	0.02
3	A₁	2238	2171	5.09	106.46	0.30	0.47
4	A₁	1394	1352	0.74	18.49	0.48	0.65
5	A₁	953	924	0.34	3.29	0.16	0.28
6	E	3098	3005	8.07	95.82	0.75	0.86
6	E	3098	3005	8.07	95.82	0.75	0.86
7	E	1448	1404	7.43	15.54	0.75	0.86
7	E	1448	1404	7.43	15.54	0.75	0.86
8	E	1042	1011	1.26	0.11	0.75	0.86
8	E	1042	1011	1.26	0.11	0.75	0.86
9	E	653	634	39.04	0.52	0.75	0.86
9	E	653	634	39.04	0.52	0.75	0.86
10	E	345	334	6.29	8.69	0.75	0.86
10	E	345	334	6.29	8.69	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.243
C2	0.000	0.000	0.217
C3	0.000	0.000	1.429
H4	0.000	0.000	2.501
H5	0.000	1.028	-1.640
H6	0.891	-0.514	-1.640
H7	-0.891	-0.514	-1.640

	C1	C2	C3	H4	H5	H6	H7
C1		1.4603	2.6724	3.7442	1.1022	1.1022	1.1022
C2	1.4603		1.2121	2.2840	2.1227	2.1227	2.1227
C3	2.6724	1.2121		1.0719	3.2368	3.2368	3.2368
H4	3.7442	2.2840	1.0719		4.2667	4.2667	4.2667
H5	1.1022	2.1227	3.2368	4.2667		1.7810	1.7810
H6	1.1022	2.1227	3.2368	4.2667	1.7810		1.7810
H7	1.1022	2.1227	3.2368	4.2667	1.7810	1.7810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	111.096
C2	C1	H6	111.096	C2	C1	H7	111.096
C2	C3	H4	180.000	H5	C1	H6	107.798
H5	C1	H7	107.798	H6	C1	H7	107.798

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: B3LYPultrafine/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.049
2	C	0.195
3	C	-0.392
4	H	-0.028
5	H	0.059
6	H	0.059
7	H	0.059

	x	y	z	Total
	0.000	0.000	-0.773	0.773
CHELPG
AIM
ESP

<r²>	50.263
(<r²>)^1/2	7.090

All results from a given calculation for CH3CCH (propyne)

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)