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	hartrees
Energy at 0K	-118.954974
Energy at 298.15K	-118.963266
HF Energy	-118.954974
Nuclear repulsion energy	81.985751

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	3056	3006	47.93	88.65	0.61	0.76
2	A₁	2978	2929	28.62	161.08	0.00	0.01
3	A₁	2971	2922	20.52	156.84	0.09	0.17
4	A₁	1496	1471	4.16	10.89	0.73	0.85
5	A₁	1471	1447	0.01	39.31	0.75	0.86
6	A₁	1399	1375	2.20	3.42	0.67	0.80
7	A₁	1154	1135	1.48	3.06	0.55	0.71
8	A₁	871	856	1.13	8.84	0.30	0.46
9	A₁	357	352	0.20	0.21	0.14	0.25
10	A₂	3044	2994	0.00	8.45	0.75	0.86
11	A₂	1472	1448	0.00	39.18	0.75	0.86
12	A₂	1290	1269	0.00	12.30	0.75	0.86
13	A₂	892	877	0.00	0.00	0.75	0.86
14	A₂	224	220	0.00	0.00	0.75	0.86
15	B₁	3053	3003	91.24	39.10	0.75	0.86
16	B₁	3001	2951	6.52	143.98	0.75	0.86
17	B₁	1491	1466	12.70	0.09	0.75	0.86
18	B₁	1187	1167	0.44	0.90	0.75	0.86
19	B₁	736	724	4.92	0.16	0.75	0.86
20	B₁	271	267	0.00	0.00	0.75	0.86
21	B₂	3054	3004	27.24	57.56	0.75	0.86
22	B₂	2975	2926	35.25	1.08	0.75	0.86
23	B₂	1480	1456	2.07	0.68	0.75	0.86
24	B₂	1382	1359	4.63	6.95	0.75	0.86
25	B₂	1336	1314	4.25	0.28	0.75	0.86
26	B₂	1056	1039	0.39	5.28	0.75	0.86
27	B₂	911	896	3.10	0.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.588
C2	0.000	1.278	-0.260
C3	0.000	-1.278	-0.260
H4	0.884	0.000	1.254
H5	-0.884	0.000	1.254
H6	0.000	2.185	0.369
H7	0.000	-2.185	0.369
H8	0.890	1.322	-0.913
H9	-0.890	1.322	-0.913
H10	-0.890	-1.322	-0.913
H11	0.890	-1.322	-0.913

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5333	1.5333	1.1066	1.1066	2.1955	2.1955	2.1890	2.1890	2.1890	2.1890
C2	1.5333		2.5551	2.1691	2.1691	1.1038	3.5188	1.1049	1.1049	2.8241	2.8241
C3	1.5333	2.5551		2.1691	2.1691	3.5188	1.1038	2.8241	2.8241	1.1049	1.1049
H4	1.1066	2.1691	2.1691		1.7670	2.5172	2.5172	2.5382	3.0966	3.0966	2.5382
H5	1.1066	2.1691	2.1691	1.7670		2.5172	2.5172	3.0966	2.5382	2.5382	3.0966
H6	2.1955	1.1038	3.5188	2.5172	2.5172		4.3692	1.7833	1.7833	3.8380	3.8380
H7	2.1955	3.5188	1.1038	2.5172	2.5172	4.3692		3.8380	3.8380	1.7833	1.7833
H8	2.1890	1.1049	2.8241	2.5382	3.0966	1.7833	3.8380		1.7808	3.1874	2.6435
H9	2.1890	1.1049	2.8241	3.0966	2.5382	1.7833	3.8380	1.7808		2.6435	3.1874
H10	2.1890	2.8241	1.1049	3.0966	2.5382	3.8380	1.7833	3.1874	2.6435		1.7808
H11	2.1890	2.8241	1.1049	2.5382	3.0966	3.8380	1.7833	2.6435	3.1874	1.7808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.692	C1	C2	H8	111.101
C1	C2	H9	111.101	C1	C3	H7	111.692
C1	C3	H10	111.101	C1	C3	H11	111.101
C2	C1	C3	112.862	C2	C1	H4	109.446
C2	C1	H5	109.446	C3	C1	H4	109.446
C3	C1	H5	109.446	H4	C1	H5	105.960
H6	C2	H8	107.686	H6	C2	H9	107.686
H7	C3	H10	107.686	H7	C3	H11	107.686
H8	C2	H9	107.379	H10	C3	H11	107.379

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: PBEPBEultrafine/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	-0.276
2	C	-0.476
3	C	-0.476
4	H	0.149
5	H	0.149
6	H	0.155
7	H	0.155
8	H	0.155
9	H	0.155
10	H	0.155
11	H	0.155

<r²>	63.914
(<r²>)^1/2	7.995

All results from a given calculation for C3H8 (Propane)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₃H₈ (Propane)