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	hartrees
Energy at 0K	-115.974602
Energy at 298.15K
HF Energy	-115.974602
Nuclear repulsion energy	58.667864

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	3513	3330	59.85	27.55	0.18	0.31
2	A₁	3078	2917	8.13	147.40	0.00	0.01
3	A₁	2280	2161	1.51	69.29	0.33	0.50
4	A₁	1481	1404	4.46	24.57	0.56	0.72
5	A₁	935	886	1.41	2.72	0.21	0.35
6	E	3149	2984	5.54	80.67	0.75	0.86
6	E	3149	2984	5.56	80.68	0.75	0.86
7	E	1555	1473	11.41	24.35	0.75	0.86
7	E	1555	1473	11.40	24.36	0.75	0.86
8	E	1115	1057	6.94	0.12	0.75	0.86
8	E	1115	1057	6.93	0.12	0.75	0.86
9	E	758	719	54.75	1.90	0.75	0.86
9	E	758	718	54.75	1.90	0.75	0.86
10	E	364	345	13.38	10.99	0.75	0.86
10	E	364	345	13.38	10.98	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.243
C2	0.000	0.000	0.220
C3	0.000	0.000	1.423
H4	0.000	0.000	2.485
H5	0.000	1.025	-1.628
H6	0.888	-0.513	-1.628
H7	-0.888	-0.513	-1.628

	C1	C2	C3	H4	H5	H6	H7
C1		1.4631	2.6666	3.7288	1.0952	1.0952	1.0952
C2	1.4631		1.2035	2.2656	2.1133	2.1133	2.1133
C3	2.6666	1.2035		1.0622	3.2190	3.2190	3.2190
H4	3.7288	2.2656	1.0622		4.2394	4.2394	4.2394
H5	1.0952	2.1133	3.2190	4.2394		1.7761	1.7761
H6	1.0952	2.1133	3.2190	4.2394	1.7761		1.7761
H7	1.0952	2.1133	3.2190	4.2394	1.7761	1.7761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.567
C2	C1	H6	110.567	C2	C1	H7	110.567
C2	C3	H4	180.000	H5	C1	H6	108.353
H5	C1	H7	108.353	H6	C1	H7	108.353

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: wB97X-D/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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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	-0.710
2	C	0.075
3	C	-0.409
4	H	0.282
5	H	0.254
6	H	0.254
7	H	0.254

	x	y	z	Total
	0.000	0.000	-0.757	0.757
CHELPG
AIM
ESP

<r²>	49.839
(<r²>)^1/2	7.060

All results from a given calculation for CH3CCH (propyne)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for CH₃CCH (propyne)