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	hartrees
Energy at 0K	-119.097136
Energy at 298.15K	-119.105409
HF Energy	-119.097136
Nuclear repulsion energy	81.949390

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	3002	2986	55.79	100.06	0.52	0.69
2	A₁	2944	2928	27.49	276.95	0.00	0.00
3	A₁	2933	2916	23.14	180.42	0.09	0.16
4	A₁	1479	1471	5.07	0.93	0.75	0.86
5	A₁	1458	1450	0.00	13.31	0.73	0.84
6	A₁	1386	1379	1.90	0.00	0.05	0.09
7	A₁	1142	1136	1.01	1.93	0.18	0.31
8	A₁	837	833	0.67	11.68	0.15	0.27
9	A₁	359	357	0.06	0.62	0.33	0.50
10	A₂	2990	2974	0.00	11.25	0.75	0.86
11	A₂	1458	1450	0.00	10.09	0.75	0.86
12	A₂	1282	1275	0.00	2.66	0.75	0.86
13	A₂	889	885	0.00	0.24	0.75	0.86
14	A₂	214	213	0.00	0.02	0.75	0.86
15	B₁	3001	2984	99.93	33.15	0.75	0.86
16	B₁	2949	2933	4.88	150.68	0.75	0.86
17	B₁	1474	1466	12.82	0.09	0.75	0.86
18	B₁	1181	1174	0.04	0.21	0.75	0.86
19	B₁	734	730	2.75	0.04	0.75	0.86
20	B₁	259	258	0.00	0.03	0.75	0.86
21	B₂	3000	2983	31.81	58.54	0.75	0.86
22	B₂	2940	2924	39.10	0.37	0.75	0.86
23	B₂	1464	1456	2.20	0.25	0.75	0.86
24	B₂	1367	1359	1.86	0.04	0.75	0.86
25	B₂	1328	1321	5.06	0.29	0.75	0.86
26	B₂	1015	1010	1.51	5.31	0.75	0.86
27	B₂	907	902	1.08	0.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.588
C2	0.000	1.285	-0.261
C3	0.000	-1.285	-0.261
H4	0.879	0.000	1.250
H5	-0.879	0.000	1.250
H6	0.000	2.184	0.369
H7	0.000	-2.184	0.369
H8	0.886	1.332	-0.909
H9	-0.886	1.332	-0.909
H10	-0.886	-1.332	-0.909
H11	0.886	-1.332	-0.909

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5400	1.5400	1.1000	1.1000	2.1950	2.1950	2.1908	2.1908	2.1908	2.1908
C2	1.5400		2.5699	2.1691	2.1691	1.0975	3.5256	1.0986	1.0986	2.8380	2.8380
C3	1.5400	2.5699		2.1691	2.1691	3.5256	1.0975	2.8380	2.8380	1.0986	1.0986
H4	1.1000	2.1691	2.1691		1.7573	2.5136	2.5136	2.5366	3.0899	3.0899	2.5366
H5	1.1000	2.1691	2.1691	1.7573		2.5136	2.5136	3.0899	2.5366	2.5366	3.0899
H6	2.1950	1.0975	3.5256	2.5136	2.5136		4.3680	1.7727	1.7727	3.8445	3.8445
H7	2.1950	3.5256	1.0975	2.5136	2.5136	4.3680		3.8445	3.8445	1.7727	1.7727
H8	2.1908	1.0986	2.8380	2.5366	3.0899	1.7727	3.8445		1.7715	3.1995	2.6643
H9	2.1908	1.0986	2.8380	3.0899	2.5366	1.7727	3.8445	1.7715		2.6643	3.1995
H10	2.1908	2.8380	1.0986	3.0899	2.5366	3.8445	1.7727	3.1995	2.6643		1.7715
H11	2.1908	2.8380	1.0986	2.5366	3.0899	3.8445	1.7727	2.6643	3.1995	1.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.555	C1	C2	H8	111.162
C1	C2	H9	111.162	C1	C3	H7	111.555
C1	C3	H10	111.162	C1	C3	H11	111.162
C2	C1	C3	113.110	C2	C1	H4	109.364
C2	C1	H5	109.364	C3	C1	H4	109.364
C3	C1	H5	109.364	H4	C1	H5	106.029
H6	C2	H8	107.649	H6	C2	H9	107.649
H7	C3	H10	107.649	H7	C3	H11	107.649
H8	C2	H9	107.469	H10	C3	H11	107.469

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: BLYP/6-311+G(3df,2p)

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	-0.221
2	C	-0.462
3	C	-0.462
4	H	0.140
5	H	0.140
6	H	0.139
7	H	0.139
8	H	0.147
9	H	0.147
10	H	0.147
11	H	0.147

<r²>	64.699
(<r²>)^1/2	8.044

All results from a given calculation for C3H8 (Propane)

using model chemistry: BLYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₈ (Propane)