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	hartrees
Energy at 0K	-118.969979
Energy at 298.15K	-118.978255
HF Energy	-118.969979
Nuclear repulsion energy	81.964376

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	3050	3016	48.12	108.65	0.58	0.74
2	A₁	2970	2936	35.20	207.89	0.00	0.01
3	A₁	2966	2932	20.87	216.65	0.07	0.14
4	A₁	1467	1450	7.39	3.60	0.74	0.85
5	A₁	1446	1430	0.01	20.32	0.71	0.83
6	A₁	1374	1359	3.92	0.95	0.30	0.46
7	A₁	1139	1126	1.22	1.18	0.21	0.34
8	A₁	862	852	1.13	10.16	0.23	0.38
9	A₁	358	354	0.07	0.36	0.31	0.48
10	A₂	3038	3004	0.00	10.55	0.75	0.86
11	A₂	1445	1429	0.00	18.55	0.75	0.86
12	A₂	1273	1258	0.00	5.99	0.75	0.86
13	A₂	882	872	0.00	0.06	0.75	0.86
14	A₂	219	217	0.00	0.02	0.75	0.86
15	B₁	3047	3012	91.04	38.93	0.75	0.86
16	B₁	2997	2963	5.39	160.52	0.75	0.86
17	B₁	1463	1447	18.64	0.01	0.75	0.86
18	B₁	1170	1157	0.25	0.02	0.75	0.86
19	B₁	730	722	4.13	0.15	0.75	0.86
20	B₁	268	265	0.00	0.02	0.75	0.86
21	B₂	3049	3014	27.24	60.51	0.75	0.86
22	B₂	2967	2933	43.15	0.84	0.75	0.86
23	B₂	1452	1435	3.44	0.19	0.75	0.86
24	B₂	1358	1343	7.52	1.28	0.75	0.86
25	B₂	1316	1301	2.72	0.07	0.75	0.86
26	B₂	1047	1036	0.90	6.72	0.75	0.86
27	B₂	901	891	2.49	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.588
C2	0.000	1.279	-0.260
C3	0.000	-1.279	-0.260
H4	0.883	0.000	1.253
H5	-0.883	0.000	1.253
H6	0.000	2.185	0.368
H7	0.000	-2.185	0.368
H8	0.890	1.324	-0.912
H9	-0.890	1.324	-0.912
H10	-0.890	-1.324	-0.912
H11	0.890	-1.324	-0.912

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5344	1.5344	1.1059	1.1059	2.1964	2.1964	2.1896	2.1896	2.1896	2.1896
C2	1.5344		2.5578	2.1694	2.1694	1.1031	3.5209	1.1043	1.1043	2.8267	2.8267
C3	1.5344	2.5578		2.1694	2.1694	3.5209	1.1031	2.8267	2.8267	1.1043	1.1043
H4	1.1059	2.1694	2.1694		1.7663	2.5178	2.5178	2.5383	3.0962	3.0962	2.5383
H5	1.1059	2.1694	2.1694	1.7663		2.5178	2.5178	3.0962	2.5383	2.5383	3.0962
H6	2.1964	1.1031	3.5209	2.5178	2.5178		4.3709	1.7819	1.7819	3.8399	3.8399
H7	2.1964	3.5209	1.1031	2.5178	2.5178	4.3709		3.8399	3.8399	1.7819	1.7819
H8	2.1896	1.1043	2.8267	2.5383	3.0962	1.7819	3.8399		1.7799	3.1898	2.6471
H9	2.1896	1.1043	2.8267	3.0962	2.5383	1.7819	3.8399	1.7799		2.6471	3.1898
H10	2.1896	2.8267	1.1043	3.0962	2.5383	3.8399	1.7819	3.1898	2.6471		1.7799
H11	2.1896	2.8267	1.1043	2.5383	3.0962	3.8399	1.7819	2.6471	3.1898	1.7799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.725	C1	C2	H8	111.106
C1	C2	H9	111.106	C1	C3	H7	111.725
C1	C3	H10	111.106	C1	C3	H11	111.106
C2	C1	C3	112.912	C2	C1	H4	109.427
C2	C1	H5	109.427	C3	C1	H4	109.427
C3	C1	H5	109.427	H4	C1	H5	105.985
H6	C2	H8	107.656	H6	C2	H9	107.656
H7	C3	H10	107.656	H7	C3	H11	107.656
H8	C2	H9	107.392	H10	C3	H11	107.392

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: PBEPBEultrafine/6-31+G**

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	-0.208
2	C	-0.559
3	C	-0.559
4	H	0.165
5	H	0.165
6	H	0.166
7	H	0.166
8	H	0.166
9	H	0.166
10	H	0.166
11	H	0.166

<r²>	64.397
(<r²>)^1/2	8.025

All results from a given calculation for C3H8 (Propane)

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

All results from a given calculation for C₃H₈ (Propane)