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	hartrees
Energy at 0K	-119.001372
Energy at 298.15K	-119.009640
HF Energy	-119.001372
Nuclear repulsion energy	82.248227

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	3029	2996	44.50	101.15	0.53	0.69
2	A₁	2958	2925	35.19	232.89	0.01	0.01
3	A₁	2951	2918	13.95	299.48	0.04	0.08
4	A₁	1458	1442	5.80	1.10	0.73	0.84
5	A₁	1436	1420	0.02	12.47	0.75	0.86
6	A₁	1365	1350	2.84	0.12	0.12	0.21
7	A₁	1138	1125	1.04	2.52	0.21	0.34
8	A₁	859	849	1.00	9.83	0.14	0.25
9	A₁	354	350	0.09	0.58	0.33	0.50
10	A₂	3016	2982	0.00	11.59	0.75	0.86
11	A₂	1436	1420	0.00	9.71	0.75	0.86
12	A₂	1273	1258	0.00	2.07	0.75	0.86
13	A₂	879	869	0.00	0.29	0.75	0.86
14	A₂	215	213	0.00	0.01	0.75	0.86
15	B₁	3025	2992	83.89	32.42	0.75	0.86
16	B₁	2975	2942	3.81	155.04	0.75	0.86
17	B₁	1453	1437	14.27	0.09	0.75	0.86
18	B₁	1169	1156	0.13	0.63	0.75	0.86
19	B₁	724	716	3.77	0.04	0.75	0.86
20	B₁	259	257	0.00	0.03	0.75	0.86
21	B₂	3028	2994	26.87	57.34	0.75	0.86
22	B₂	2955	2922	36.00	0.21	0.75	0.86
23	B₂	1442	1426	2.28	0.32	0.75	0.86
24	B₂	1347	1332	4.85	0.06	0.75	0.86
25	B₂	1315	1301	2.78	0.36	0.75	0.86
26	B₂	1042	1031	0.91	3.98	0.75	0.86
27	B₂	898	888	1.80	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.586
C2	0.000	1.274	-0.259
C3	0.000	-1.274	-0.259
H4	0.880	0.000	1.250
H5	-0.880	0.000	1.250
H6	0.000	2.178	0.367
H7	0.000	-2.178	0.367
H8	0.887	1.318	-0.909
H9	-0.887	1.318	-0.909
H10	-0.887	-1.318	-0.909
H11	0.887	-1.318	-0.909

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5293	1.5293	1.1019	1.1019	2.1890	2.1890	2.1819	2.1819	2.1819	2.1819
C2	1.5293		2.5489	2.1621	2.1621	1.0992	3.5087	1.1005	1.1005	2.8163	2.8163
C3	1.5293	2.5489		2.1621	2.1621	3.5087	1.0992	2.8163	2.8163	1.1005	1.1005
H4	1.1019	2.1621	2.1621		1.7595	2.5094	2.5094	2.5297	3.0855	3.0855	2.5297
H5	1.1019	2.1621	2.1621	1.7595		2.5094	2.5094	3.0855	2.5297	2.5297	3.0855
H6	2.1890	1.0992	3.5087	2.5094	2.5094		4.3559	1.7759	1.7759	3.8261	3.8261
H7	2.1890	3.5087	1.0992	2.5094	2.5094	4.3559		3.8261	3.8261	1.7759	1.7759
H8	2.1819	1.1005	2.8163	2.5297	3.0855	1.7759	3.8261		1.7736	3.1777	2.6366
H9	2.1819	1.1005	2.8163	3.0855	2.5297	1.7759	3.8261	1.7736		2.6366	3.1777
H10	2.1819	2.8163	1.1005	3.0855	2.5297	3.8261	1.7759	3.1777	2.6366		1.7736
H11	2.1819	2.8163	1.1005	2.5297	3.0855	3.8261	1.7759	2.6366	3.1777	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.729	C1	C2	H8	111.087
C1	C2	H9	111.087	C1	C3	H7	111.729
C1	C3	H10	111.087	C1	C3	H11	111.087
C2	C1	C3	112.890	C2	C1	H4	109.442
C2	C1	H5	109.442	C3	C1	H4	109.442
C3	C1	H5	109.442	H4	C1	H5	105.946
H6	C2	H8	107.680	H6	C2	H9	107.680
H7	C3	H10	107.680	H7	C3	H11	107.680
H8	C2	H9	107.382	H10	C3	H11	107.382

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: PBEPBEultrafine/aug-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	-0.086
2	C	-0.665
3	C	-0.665
4	H	0.138
5	H	0.138
6	H	0.175
7	H	0.175
8	H	0.198
9	H	0.198
10	H	0.198
11	H	0.198

<r²>	64.020
(<r²>)^1/2	8.001

All results from a given calculation for C3H8 (Propane)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)