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	hartrees
Energy at 0K	-116.583443
Energy at 298.15K
HF Energy	-116.583443
Nuclear repulsion energy	58.555475

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	3522	3522	52.56	31.20	0.18	0.31
2	A₁	3065	3065	18.73	174.77	0.01	0.01
3	A₁	2268	2268	2.87	78.63	0.32	0.48
4	A₁	1479	1479	1.96	24.04	0.56	0.71
5	A₁	961	961	1.52	3.80	0.22	0.36
6	E	3148	3148	11.96	87.24	0.75	0.86
6	E	3148	3148	11.97	87.25	0.75	0.86
7	E	1534	1534	11.52	23.92	0.75	0.86
7	E	1534	1534	11.50	23.93	0.75	0.86
8	E	1107	1107	4.21	0.01	0.75	0.86
8	E	1107	1107	4.21	0.01	0.75	0.86
9	E	717	717	66.08	2.37	0.75	0.86
9	E	717	717	66.08	2.37	0.75	0.86
10	E	365	365	9.74	11.87	0.75	0.86
10	E	365	365	9.74	11.86	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.244
C2	0.000	0.000	0.218
C3	0.000	0.000	1.428
H4	0.000	0.000	2.492
H5	0.000	1.022	-1.636
H6	0.885	-0.511	-1.636
H7	-0.885	-0.511	-1.636

	C1	C2	C3	H4	H5	H6	H7
C1		1.4617	2.6717	3.7358	1.0947	1.0947	1.0947
C2	1.4617		1.2101	2.2741	2.1173	2.1173	2.1173
C3	2.6717	1.2101		1.0641	3.2304	3.2304	3.2304
H4	3.7358	2.2741	1.0641		4.2532	4.2532	4.2532
H5	1.0947	2.1173	3.2304	4.2532		1.7699	1.7699
H6	1.0947	2.1173	3.2304	4.2532	1.7699		1.7699
H7	1.0947	2.1173	3.2304	4.2532	1.7699	1.7699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	111.027
C2	C1	H6	111.027	C2	C1	H7	111.027
C2	C3	H4	180.000	H5	C1	H6	107.872
H5	C1	H7	107.872	H6	C1	H7	107.872

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: wB97X-D/6-31G

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	-0.514
2	C	0.117
3	C	-0.468
4	H	0.271
5	H	0.198
6	H	0.198
7	H	0.198

	x	y	z	Total
	0.000	0.000	-0.749	0.749
CHELPG
AIM
ESP

<r²>	49.957
(<r²>)^1/2	7.068

All results from a given calculation for CH3CCH (propyne)

using model chemistry: wB97X-D/6-31G

States and conformations

All results from a given calculation for CH₃CCH (propyne)