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	hartrees
Energy at 0K	-118.968471
Energy at 298.15K	-118.976878
HF Energy	-118.838199
Nuclear repulsion energy	82.456643

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	3151	2991	52.25	82.09	0.63	0.77
2	A₁	3075	2919	20.77	177.02	0.00	0.00
3	A₁	3071	2915	26.14	116.11	0.14	0.24
4	A₁	1565	1485	3.30	6.94	0.74	0.85
5	A₁	1542	1463	0.02	40.76	0.75	0.86
6	A₁	1469	1394	1.94	2.34	0.73	0.85
7	A₁	1208	1146	1.14	3.85	0.52	0.68
8	A₁	895	850	0.78	10.52	0.27	0.42
9	A₁	372	354	0.11	0.24	0.10	0.17
10	A₂	3140	2981	0.00	6.81	0.75	0.86
11	A₂	1542	1463	0.00	37.36	0.75	0.86
12	A₂	1348	1280	0.00	12.65	0.75	0.86
13	A₂	931	884	0.00	0.01	0.75	0.86
14	A₂	229	218	0.00	0.00	0.75	0.86
15	B₁	3150	2990	98.56	37.43	0.75	0.86
16	B₁	3102	2944	6.74	138.22	0.75	0.86
17	B₁	1559	1480	11.02	0.12	0.75	0.86
18	B₁	1249	1186	0.17	1.02	0.75	0.86
19	B₁	766	727	3.26	0.17	0.75	0.86
20	B₁	282	267	0.00	0.01	0.75	0.86
21	B₂	3149	2989	28.84	54.50	0.75	0.86
22	B₂	3072	2916	33.51	2.35	0.75	0.86
23	B₂	1549	1470	1.71	0.34	0.75	0.86
24	B₂	1454	1380	3.70	4.91	0.75	0.86
25	B₂	1405	1333	3.80	0.09	0.75	0.86
26	B₂	1086	1031	0.35	6.52	0.75	0.86
27	B₂	953	904	2.20	0.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.587
C2	0.000	1.273	-0.260
C3	0.000	-1.273	-0.260
H4	0.876	0.000	1.245
H5	-0.876	0.000	1.245
H6	0.000	2.171	0.364
H7	0.000	-2.171	0.364
H8	0.883	1.314	-0.906
H9	-0.883	1.314	-0.906
H10	-0.883	-1.314	-0.906
H11	0.883	-1.314	-0.906

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5290	1.5290	1.0961	1.0961	2.1823	2.1823	2.1761	2.1761	2.1761	2.1761
C2	1.5290		2.5455	2.1575	2.1575	1.0939	3.4998	1.0948	1.0948	2.8085	2.8085
C3	1.5290	2.5455		2.1575	2.1575	3.4998	1.0939	2.8085	2.8085	1.0948	1.0948
H4	1.0961	2.1575	2.1575		1.7530	2.5015	2.5015	2.5206	3.0741	3.0741	2.5206
H5	1.0961	2.1575	2.1575	1.7530		2.5015	2.5015	3.0741	2.5206	2.5206	3.0741
H6	2.1823	1.0939	3.4998	2.5015	2.5015		4.3418	1.7684	1.7684	3.8127	3.8127
H7	2.1823	3.4998	1.0939	2.5015	2.5015	4.3418		3.8127	3.8127	1.7684	1.7684
H8	2.1761	1.0948	2.8085	2.5206	3.0741	1.7684	3.8127		1.7666	3.1665	2.6278
H9	2.1761	1.0948	2.8085	3.0741	2.5206	1.7684	3.8127	1.7666		2.6278	3.1665
H10	2.1761	2.8085	1.0948	3.0741	2.5206	3.8127	1.7684	3.1665	2.6278		1.7666
H11	2.1761	2.8085	1.0948	2.5206	3.0741	3.8127	1.7684	2.6278	3.1665	1.7666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.538	C1	C2	H8	110.981
C1	C2	H9	110.981	C1	C3	H7	111.538
C1	C3	H10	110.981	C1	C3	H11	110.981
C2	C1	C3	112.689	C2	C1	H4	109.438
C2	C1	H5	109.438	C3	C1	H4	109.438
C3	C1	H5	109.438	H4	C1	H5	106.192
H6	C2	H8	107.798	H6	C2	H9	107.798
H7	C3	H10	107.798	H7	C3	H11	107.798
H8	C2	H9	107.573	H10	C3	H11	107.573

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: B2PLYP/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	-0.261
2	C	-0.451
3	C	-0.451
4	H	0.141
5	H	0.141
6	H	0.148
7	H	0.148
8	H	0.146
9	H	0.146
10	H	0.146
11	H	0.146

<r²>	63.508
(<r²>)^1/2	7.969

All results from a given calculation for C3H8 (Propane)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₃H₈ (Propane)