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	hartrees
Energy at 0K	-116.665036
Energy at 298.15K
HF Energy	-116.665036
Nuclear repulsion energy	59.002192

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	3488	3488	64.49	23.92	0.27	0.43
2	A₁	3054	3054	14.93	244.01	0.02	0.04
3	A₁	2246	2246	10.94	184.24	0.11	0.20
4	A₁	1408	1408	0.01	11.25	0.51	0.67
5	A₁	959	959	0.21	5.41	0.02	0.05
6	E	3122	3122	4.45	68.74	0.75	0.86
6	E	3122	3122	4.45	68.50	0.75	0.86
7	E	1475	1475	9.53	6.49	0.75	0.86
7	E	1475	1475	9.53	6.42	0.75	0.86
8	E	1052	1052	0.33	0.37	0.75	0.86
8	E	1052	1052	0.33	0.43	0.75	0.86
9	E	681	681	48.10	3.10	0.75	0.86
9	E	681	681	48.10	2.96	0.75	0.86
10	E	351	351	10.48	3.90	0.75	0.86
10	E	351	351	10.47	3.71	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.233
C2	0.000	0.000	0.217
C3	0.000	0.000	1.415
H4	0.000	0.000	2.477
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		1.4498	2.6480	3.7098	1.0903	1.0903	1.0903
C2	1.4498		1.1983	2.2600	2.1016	2.1016	2.1016
C3	2.6480	1.1983		1.0617	3.2028	3.2028	3.2028
H4	3.7098	2.2600	1.0617		4.2229	4.2229	4.2229
H5	1.0903	2.1016	3.2028	4.2229		1.7646	1.7646
H6	1.0903	2.1016	3.2028	4.2229	1.7646		1.7646
H7	1.0903	2.1016	3.2028	4.2229	1.7646	1.7646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.869
C2	C1	H6	110.869	C2	C1	H7	110.869
C2	C3	H4	180.000	H5	C1	H6	108.038
H5	C1	H7	108.038	H6	C1	H7	108.038

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: mPW1PW91/daug-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	-0.071
2	C	0.915
3	C	-1.741
4	H	0.809
5	H	0.029
6	H	0.029
7	H	0.029

	x	y	z	Total
	0.000	0.000	-0.843	0.843
CHELPG
AIM
ESP

<r²>	49.623
(<r²>)^1/2	7.044

All results from a given calculation for CH3CCH (propyne)

using model chemistry: mPW1PW91/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)