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	hartrees
Energy at 0K	-119.134720
Energy at 298.15K	-119.143104
HF Energy	-119.134720
Nuclear repulsion energy	82.661193

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	3125	2982	61.57	91.31	0.60	0.75
2	A₁	3050	2910	26.91	214.92	0.00	0.00
3	A₁	3048	2909	28.67	143.61	0.13	0.22
4	A₁	1532	1463	8.20	5.92	0.75	0.86
5	A₁	1509	1441	0.10	26.94	0.74	0.85
6	A₁	1436	1371	4.63	1.22	0.40	0.57
7	A₁	1189	1135	1.61	1.74	0.39	0.56
8	A₁	894	853	1.20	9.02	0.25	0.40
9	A₁	368	351	0.09	0.39	0.19	0.32
10	A₂	3112	2970	0.00	9.93	0.75	0.86
11	A₂	1511	1442	0.00	25.22	0.75	0.86
12	A₂	1333	1272	0.00	7.77	0.75	0.86
13	A₂	918	876	0.00	0.01	0.75	0.86
14	A₂	224	214	0.00	0.03	0.75	0.86
15	B₁	3123	2981	114.90	34.05	0.75	0.86
16	B₁	3073	2933	4.23	167.13	0.75	0.86
17	B₁	1530	1461	18.40	0.00	0.75	0.86
18	B₁	1222	1167	0.34	0.01	0.75	0.86
19	B₁	754	719	4.30	0.24	0.75	0.86
20	B₁	277	265	0.01	0.01	0.75	0.86
21	B₂	3122	2979	33.32	61.23	0.75	0.86
22	B₂	3046	2907	41.00	1.20	0.75	0.86
23	B₂	1518	1448	2.98	0.57	0.75	0.86
24	B₂	1423	1358	8.30	1.77	0.75	0.86
25	B₂	1377	1315	0.96	0.01	0.75	0.86
26	B₂	1084	1035	0.65	5.70	0.75	0.86
27	B₂	939	896	2.74	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.583
C2	0.000	1.269	-0.258
C3	0.000	-1.269	-0.258
H4	0.874	0.000	1.244
H5	-0.874	0.000	1.244
H6	0.000	2.167	0.364
H7	0.000	-2.167	0.364
H8	0.881	1.316	-0.905
H9	-0.881	1.316	-0.905
H10	-0.881	-1.316	-0.905
H11	0.881	-1.316	-0.905

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5225	1.5225	1.0953	1.0953	2.1778	2.1778	2.1728	2.1728	2.1728	2.1728
C2	1.5225		2.5373	2.1515	2.1515	1.0926	3.4913	1.0937	1.0937	2.8057	2.8057
C3	1.5225	2.5373		2.1515	2.1515	3.4913	1.0926	2.8057	2.8057	1.0937	1.0937
H4	1.0953	2.1515	2.1515		1.7477	2.4965	2.4965	2.5191	3.0701	3.0701	2.5191
H5	1.0953	2.1515	2.1515	1.7477		2.4965	2.4965	3.0701	2.5191	2.5191	3.0701
H6	2.1778	1.0926	3.4913	2.4965	2.4965		4.3335	1.7635	1.7635	3.8094	3.8094
H7	2.1778	3.4913	1.0926	2.4965	2.4965	4.3335		3.8094	3.8094	1.7635	1.7635
H8	2.1728	1.0937	2.8057	2.5191	3.0701	1.7635	3.8094		1.7620	3.1666	2.6311
H9	2.1728	1.0937	2.8057	3.0701	2.5191	1.7635	3.8094	1.7620		2.6311	3.1666
H10	2.1728	2.8057	1.0937	3.0701	2.5191	3.8094	1.7635	3.1666	2.6311		1.7620
H11	2.1728	2.8057	1.0937	2.5191	3.0701	3.8094	1.7635	2.6311	3.1666	1.7620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.723	C1	C2	H8	111.251
C1	C2	H9	111.251	C1	C3	H7	111.723
C1	C3	H10	111.251	C1	C3	H11	111.251
C2	C1	C3	112.876	C2	C1	H4	109.468
C2	C1	H5	109.468	C3	C1	H4	109.468
C3	C1	H5	109.468	H4	C1	H5	105.849
H6	C2	H8	107.535	H6	C2	H9	107.535
H7	C3	H10	107.535	H7	C3	H11	107.535
H8	C2	H9	107.328	H10	C3	H11	107.328

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: mPW1PW91/6-311G*

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	-0.441
2	C	-0.649
3	C	-0.649
4	H	0.215
5	H	0.215
6	H	0.222
7	H	0.222
8	H	0.216
9	H	0.216
10	H	0.216
11	H	0.216

<r²>	63.354
(<r²>)^1/2	7.960

All results from a given calculation for C3H8 (Propane)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₃H₈ (Propane)