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	hartrees
Energy at 0K	-118.990319
Energy at 298.15K	-118.998603
HF Energy	-118.990319
Nuclear repulsion energy	82.090445

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	3037	3009	50.90	100.78	0.58	0.73
2	A₁	2962	2935	38.55	156.85	0.01	0.02
3	A₁	2956	2929	13.29	245.40	0.06	0.11
4	A₁	1464	1451	6.22	5.10	0.75	0.86
5	A₁	1442	1429	0.04	27.56	0.75	0.85
6	A₁	1370	1357	3.48	1.15	0.70	0.82
7	A₁	1138	1128	1.34	1.34	0.38	0.55
8	A₁	861	854	1.18	8.24	0.25	0.40
9	A₁	356	353	0.11	0.36	0.21	0.35
10	A₂	3023	2996	0.00	11.00	0.75	0.86
11	A₂	1441	1428	0.00	24.58	0.75	0.86
12	A₂	1276	1264	0.00	7.04	0.75	0.86
13	A₂	883	875	0.00	0.06	0.75	0.86
14	A₂	219	217	0.00	0.02	0.75	0.86
15	B₁	3033	3005	97.87	37.34	0.75	0.86
16	B₁	2982	2955	4.46	170.31	0.75	0.86
17	B₁	1459	1446	15.43	0.00	0.75	0.86
18	B₁	1169	1159	0.33	0.00	0.75	0.86
19	B₁	729	723	4.20	0.21	0.75	0.86
20	B₁	265	263	0.00	0.01	0.75	0.86
21	B₂	3034	3007	29.08	64.21	0.75	0.86
22	B₂	2959	2932	36.19	0.55	0.75	0.86
23	B₂	1449	1436	2.57	0.83	0.75	0.86
24	B₂	1353	1341	6.51	2.31	0.75	0.86
25	B₂	1317	1305	2.24	0.00	0.75	0.86
26	B₂	1047	1037	0.81	4.86	0.75	0.86
27	B₂	901	893	2.55	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.587
C2	0.000	1.277	-0.260
C3	0.000	-1.277	-0.260
H4	0.881	0.000	1.252
H5	-0.881	0.000	1.252
H6	0.000	2.182	0.368
H7	0.000	-2.182	0.368
H8	0.888	1.322	-0.911
H9	-0.888	1.322	-0.911
H10	-0.888	-1.322	-0.911
H11	0.888	-1.322	-0.911

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5323	1.5323	1.1039	1.1039	2.1928	2.1928	2.1863	2.1863	2.1863	2.1863
C2	1.5323		2.5544	2.1661	2.1661	1.1011	3.5156	1.1024	1.1024	2.8230	2.8230
C3	1.5323	2.5544		2.1661	2.1661	3.5156	1.1011	2.8230	2.8230	1.1024	1.1024
H4	1.1039	2.1661	2.1661		1.7625	2.5136	2.5136	2.5347	3.0913	3.0913	2.5347
H5	1.1039	2.1661	2.1661	1.7625		2.5136	2.5136	3.0913	2.5347	2.5347	3.0913
H6	2.1928	1.1011	3.5156	2.5136	2.5136		4.3638	1.7787	1.7787	3.8344	3.8344
H7	2.1928	3.5156	1.1011	2.5136	2.5136	4.3638		3.8344	3.8344	1.7787	1.7787
H8	2.1863	1.1024	2.8230	2.5347	3.0913	1.7787	3.8344		1.7768	3.1857	2.6442
H9	2.1863	1.1024	2.8230	3.0913	2.5347	1.7787	3.8344	1.7768		2.6442	3.1857
H10	2.1863	2.8230	1.1024	3.0913	2.5347	3.8344	1.7787	3.1857	2.6442		1.7768
H11	2.1863	2.8230	1.1024	2.5347	3.0913	3.8344	1.7787	2.6442	3.1857	1.7768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.714	C1	C2	H8	111.115
C1	C2	H9	111.115	C1	C3	H7	111.714
C1	C3	H10	111.115	C1	C3	H11	111.115
C2	C1	C3	112.931	C2	C1	H4	109.435
C2	C1	H5	109.435	C3	C1	H4	109.435
C3	C1	H5	109.435	H4	C1	H5	105.932
H6	C2	H8	107.653	H6	C2	H9	107.653
H7	C3	H10	107.653	H7	C3	H11	107.653
H8	C2	H9	107.391	H10	C3	H11	107.391

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: PBEPBE/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	-0.282
2	C	-0.337
3	C	-0.337
4	H	0.124
5	H	0.124
6	H	0.120
7	H	0.120
8	H	0.117
9	H	0.117
10	H	0.117
11	H	0.117

<r²>	64.148
(<r²>)^1/2	8.009

All results from a given calculation for C3H8 (Propane)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for C₃H₈ (Propane)