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	hartrees
Energy at 0K	-119.192071
Energy at 298.15K	-119.200397
HF Energy	-119.192071
Nuclear repulsion energy	82.488694

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	3081	3081	58.89	95.85	0.53	0.70
2	A₁	3014	3014	24.28	298.44	0.00	0.00
3	A₁	3009	3009	26.84	151.76	0.10	0.19
4	A₁	1521	1521	4.58	1.36	0.75	0.86
5	A₁	1499	1499	0.00	12.79	0.74	0.85
6	A₁	1424	1424	2.02	0.03	0.06	0.12
7	A₁	1177	1177	0.90	2.25	0.15	0.26
8	A₁	871	871	0.70	12.29	0.14	0.25
9	A₁	353	353	0.05	0.52	0.34	0.50
10	A₂	3069	3069	0.00	10.20	0.75	0.86
11	A₂	1500	1500	0.00	10.19	0.75	0.86
12	A₂	1316	1316	0.00	2.65	0.75	0.86
13	A₂	901	901	0.00	0.21	0.75	0.86
14	A₂	220	220	0.00	0.02	0.75	0.86
15	B₁	3080	3080	108.01	27.72	0.75	0.86
16	B₁	3031	3031	3.53	149.08	0.75	0.86
17	B₁	1517	1517	12.43	0.07	0.75	0.86
18	B₁	1214	1214	0.03	0.14	0.75	0.86
19	B₁	740	740	2.49	0.04	0.75	0.86
20	B₁	263	263	0.00	0.02	0.75	0.86
21	B₂	3079	3079	34.31	55.46	0.75	0.86
22	B₂	3010	3010	40.09	0.63	0.75	0.86
23	B₂	1507	1507	1.80	0.18	0.75	0.86
24	B₂	1405	1405	2.34	0.00	0.75	0.86
25	B₂	1364	1364	4.09	0.39	0.75	0.86
26	B₂	1055	1055	0.85	5.31	0.75	0.86
27	B₂	923	923	1.35	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.588
C2	0.000	1.273	-0.260
C3	0.000	-1.273	-0.260
H4	0.876	0.000	1.245
H5	-0.876	0.000	1.245
H6	0.000	2.170	0.363
H7	0.000	-2.170	0.363
H8	0.882	1.314	-0.905
H9	-0.882	1.314	-0.905
H10	-0.882	-1.314	-0.905
H11	0.882	-1.314	-0.905

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5293	1.5293	1.0948	1.0948	2.1815	2.1815	2.1755	2.1755	2.1755	2.1755
C2	1.5293		2.5456	2.1567	2.1567	1.0925	3.4988	1.0936	1.0936	2.8082	2.8082
C3	1.5293	2.5456		2.1567	2.1567	3.4988	1.0925	2.8082	2.8082	1.0936	1.0936
H4	1.0948	2.1567	2.1567		1.7514	2.5004	2.5004	2.5194	3.0721	3.0721	2.5194
H5	1.0948	2.1567	2.1567	1.7514		2.5004	2.5004	3.0721	2.5194	2.5194	3.0721
H6	2.1815	1.0925	3.4988	2.5004	2.5004		4.3399	1.7663	1.7663	3.8111	3.8111
H7	2.1815	3.4988	1.0925	2.5004	2.5004	4.3399		3.8111	3.8111	1.7663	1.7663
H8	2.1755	1.0936	2.8082	2.5194	3.0721	1.7663	3.8111		1.7647	3.1654	2.6279
H9	2.1755	1.0936	2.8082	3.0721	2.5194	1.7663	3.8111	1.7647		2.6279	3.1654
H10	2.1755	2.8082	1.0936	3.0721	2.5194	3.8111	1.7663	3.1654	2.6279		1.7647
H11	2.1755	2.8082	1.0936	2.5194	3.0721	3.8111	1.7663	2.6279	3.1654	1.7647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.534	C1	C2	H8	110.989
C1	C2	H9	110.989	C1	C3	H7	111.534
C1	C3	H10	110.989	C1	C3	H11	110.989
C2	C1	C3	112.666	C2	C1	H4	109.431
C2	C1	H5	109.431	C3	C1	H4	109.431
C3	C1	H5	109.431	H4	C1	H5	106.245
H6	C2	H8	107.794	H6	C2	H9	107.794
H7	C3	H10	107.794	H7	C3	H11	107.794
H8	C2	H9	107.570	H10	C3	H11	107.570

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: TPSSh/6-311+G(3df,2p)

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	-0.143
2	C	-0.292
3	C	-0.292
4	H	0.083
5	H	0.083
6	H	0.082
7	H	0.082
8	H	0.099
9	H	0.099
10	H	0.099
11	H	0.099

<r²>	63.599
(<r²>)^1/2	7.975

All results from a given calculation for C3H8 (Propane)

using model chemistry: TPSSh/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₈ (Propane)