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	hartrees
Energy at 0K	-119.125584
Energy at 298.15K	-119.133958
HF Energy	-119.125584
Nuclear repulsion energy	82.096623

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	3117	2999	69.37	91.26	0.60	0.75
2	A₁	3036	2921	8.76	292.04	0.01	0.02
3	A₁	3031	2916	49.45	48.38	0.40	0.57
4	A₁	1566	1506	5.09	10.88	0.73	0.85
5	A₁	1547	1489	0.02	45.74	0.75	0.86
6	A₁	1470	1414	2.90	2.90	0.67	0.80
7	A₁	1206	1160	1.88	4.75	0.57	0.73
8	A₁	883	849	0.97	11.80	0.27	0.42
9	A₁	366	352	0.16	0.26	0.12	0.22
10	A₂	3104	2987	0.00	7.15	0.75	0.86
11	A₂	1546	1487	0.00	43.93	0.75	0.86
12	A₂	1343	1292	0.00	16.02	0.75	0.86
13	A₂	937	902	0.00	0.03	0.75	0.86
14	A₂	218	210	0.00	0.00	0.75	0.86
15	B₁	3117	2999	129.22	36.18	0.75	0.86
16	B₁	3062	2946	6.08	160.46	0.75	0.86
17	B₁	1562	1502	13.43	0.07	0.75	0.86
18	B₁	1249	1201	0.38	0.85	0.75	0.86
19	B₁	769	740	4.92	0.18	0.75	0.86
20	B₁	264	254	0.00	0.01	0.75	0.86
21	B₂	3113	2995	37.60	60.26	0.75	0.86
22	B₂	3033	2918	46.44	2.44	0.75	0.86
23	B₂	1551	1493	2.79	0.40	0.75	0.86
24	B₂	1452	1397	2.99	4.68	0.75	0.86
25	B₂	1398	1345	4.50	1.72	0.75	0.86
26	B₂	1078	1038	1.26	6.19	0.75	0.86
27	B₂	955	919	3.28	0.56	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.592
C2	0.000	1.280	-0.262
C3	0.000	-1.280	-0.262
H4	0.880	0.000	1.250
H5	-0.880	0.000	1.250
H6	0.000	2.179	0.364
H7	0.000	-2.179	0.364
H8	0.886	1.319	-0.908
H9	-0.886	1.319	-0.908
H10	-0.886	-1.319	-0.908
H11	0.886	-1.319	-0.908

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5387	1.5387	1.0987	1.0987	2.1912	2.1912	2.1850	2.1850	2.1850	2.1850
C2	1.5387		2.5601	2.1677	2.1677	1.0961	3.5157	1.0971	1.0971	2.8209	2.8209
C3	1.5387	2.5601		2.1677	2.1677	3.5157	1.0961	2.8209	2.8209	1.0971	1.0971
H4	1.0987	2.1677	2.1677		1.7593	2.5115	2.5115	2.5294	3.0846	3.0846	2.5294
H5	1.0987	2.1677	2.1677	1.7593		2.5115	2.5115	3.0846	2.5294	2.5294	3.0846
H6	2.1912	1.0961	3.5157	2.5115	2.5115		4.3588	1.7732	1.7732	3.8267	3.8267
H7	2.1912	3.5157	1.0961	2.5115	2.5115	4.3588		3.8267	3.8267	1.7732	1.7732
H8	2.1850	1.0971	2.8209	2.5294	3.0846	1.7732	3.8267		1.7717	3.1778	2.6381
H9	2.1850	1.0971	2.8209	3.0846	2.5294	1.7732	3.8267	1.7717		2.6381	3.1778
H10	2.1850	2.8209	1.0971	3.0846	2.5294	3.8267	1.7732	3.1778	2.6381		1.7717
H11	2.1850	2.8209	1.0971	2.5294	3.0846	3.8267	1.7732	2.6381	3.1778	1.7717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.431	C1	C2	H8	110.876
C1	C2	H9	110.876	C1	C3	H7	111.431
C1	C3	H10	110.876	C1	C3	H11	110.876
C2	C1	C3	112.590	C2	C1	H4	109.420
C2	C1	H5	109.420	C3	C1	H4	109.420
C3	C1	H5	109.420	H4	C1	H5	106.381
H6	C2	H8	107.904	H6	C2	H9	107.904
H7	C3	H10	107.904	H7	C3	H11	107.904
H8	C2	H9	107.697	H10	C3	H11	107.697

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: TPSSh/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	-0.284
2	C	-0.440
3	C	-0.440
4	H	0.146
5	H	0.146
6	H	0.146
7	H	0.146
8	H	0.145
9	H	0.145
10	H	0.145
11	H	0.145

<r²>	63.890
(<r²>)^1/2	7.993

All results from a given calculation for C3H8 (Propane)

using model chemistry: TPSSh/6-31G

States and conformations

All results from a given calculation for C₃H₈ (Propane)