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	hartrees
Energy at 0K	-116.587986
Energy at 298.15K
HF Energy	-116.587986
Nuclear repulsion energy	58.245014

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	3438	3438	51.93	30.41	0.27	0.42
2	A₁	2976	2976	26.83	269.75	0.02	0.05
3	A₁	2170	2170	11.66	188.43	0.15	0.26
4	A₁	1358	1358	0.30	14.86	0.41	0.59
5	A₁	932	932	0.35	5.18	0.02	0.03
6	E	3049	3049	10.11	85.65	0.75	0.86
6	E	3049	3049	10.11	85.61	0.75	0.86
7	E	1421	1421	7.61	6.55	0.75	0.86
7	E	1421	1421	7.61	6.53	0.75	0.86
8	E	1012	1012	0.05	0.18	0.75	0.86
8	E	1012	1012	0.05	0.18	0.75	0.86
9	E	565	565	54.13	3.03	0.75	0.86
9	E	565	565	54.14	3.01	0.75	0.86
10	E	296	296	4.89	4.78	0.75	0.86
10	E	296	296	4.90	4.78	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.248
C2	0.000	0.000	0.215
C3	0.000	0.000	1.435
H4	0.000	0.000	2.508
H5	0.000	1.031	-1.640
H6	0.893	-0.515	-1.640
H7	-0.893	-0.515	-1.640

	C1	C2	C3	H4	H5	H6	H7
C1		1.4626	2.6832	3.7558	1.1030	1.1030	1.1030
C2	1.4626		1.2206	2.2931	2.1220	2.1220	2.1220
C3	2.6832	1.2206		1.0726	3.2435	3.2435	3.2435
H4	3.7558	2.2931	1.0726		4.2740	4.2740	4.2740
H5	1.1030	2.1220	3.2435	4.2740		1.7856	1.7856
H6	1.1030	2.1220	3.2435	4.2740	1.7856		1.7856
H7	1.1030	2.1220	3.2435	4.2740	1.7856	1.7856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.824
C2	C1	H6	110.824	C2	C1	H7	110.824
C2	C3	H4	180.000	H5	C1	H6	108.086
H5	C1	H7	108.086	H6	C1	H7	108.086

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: B97D3/aug-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	0.535
2	C	-0.771
3	C	1.290
4	H	-0.739
5	H	-0.105
6	H	-0.105
7	H	-0.105

	x	y	z	Total
	0.000	0.000	-0.862	0.862
CHELPG
AIM
ESP

<r²>	50.757
(<r²>)^1/2	7.124

All results from a given calculation for CH3CCH (propyne)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CCH (propyne)