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	hartrees
Energy at 0K	-116.664910
Energy at 298.15K
HF Energy	-116.664910
Nuclear repulsion energy	59.003407

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	3490	3344	64.49	24.71	0.28	0.44
2	A₁	3054	2926	14.98	242.34	0.02	0.04
3	A₁	2246	2152	10.95	178.41	0.13	0.23
4	A₁	1409	1350	0.01	11.37	0.44	0.61
5	A₁	959	919	0.21	5.49	0.02	0.04
6	E	3123	2992	4.45	73.94	0.75	0.86
6	E	3123	2992	4.46	73.89	0.75	0.86
7	E	1476	1414	9.49	5.87	0.75	0.86
7	E	1476	1414	9.49	5.87	0.75	0.86
8	E	1053	1009	0.33	0.31	0.75	0.86
8	E	1053	1009	0.33	0.31	0.75	0.86
9	E	682	653	48.07	3.05	0.75	0.86
9	E	682	653	48.07	3.06	0.75	0.86
10	E	352	337	10.49	3.16	0.75	0.86
10	E	352	337	10.49	3.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.233
C2	0.000	0.000	0.216
C3	0.000	0.000	1.415
H4	0.000	0.000	2.476
H5	0.000	1.019	-1.622
H6	0.882	-0.509	-1.622
H7	-0.882	-0.509	-1.622

	C1	C2	C3	H4	H5	H6	H7
C1		1.4497	2.6480	3.7096	1.0904	1.0904	1.0904
C2	1.4497		1.1983	2.2599	2.1015	2.1015	2.1015
C3	2.6480	1.1983		1.0616	3.2027	3.2027	3.2027
H4	3.7096	2.2599	1.0616		4.2227	4.2227	4.2227
H5	1.0904	2.1015	3.2027	4.2227		1.7647	1.7647
H6	1.0904	2.1015	3.2027	4.2227	1.7647		1.7647
H7	1.0904	2.1015	3.2027	4.2227	1.7647	1.7647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.864
C2	C1	H6	110.864	C2	C1	H7	110.864
C2	C3	H4	180.000	H5	C1	H6	108.043
H5	C1	H7	108.043	H6	C1	H7	108.043

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: mPW1PW91/aug-cc-pVTZ

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	-0.587
2	C	0.746
3	C	-1.207
4	H	0.373
5	H	0.225
6	H	0.225
7	H	0.225

	x	y	z	Total
	0.000	0.000	-0.842	0.842
CHELPG
AIM
ESP

<r²>	49.622
(<r²>)^1/2	7.044

All results from a given calculation for CH3CCH (propyne)

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)