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	hartrees
Energy at 0K	-118.995977
Energy at 298.15K	-119.004387
HF Energy	-118.849887
Nuclear repulsion energy	82.538310

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	3158	3158	50.79	81.34	0.63	0.77
2	A₁	3077	3077	25.69	156.05	0.00	0.00
3	A₁	3075	3075	21.28	144.69	0.10	0.18
4	A₁	1552	1552	2.73	7.40	0.74	0.85
5	A₁	1528	1528	0.01	38.52	0.75	0.86
6	A₁	1457	1457	1.56	2.13	0.73	0.84
7	A₁	1202	1202	1.04	3.54	0.49	0.66
8	A₁	893	893	0.70	10.61	0.26	0.41
9	A₁	371	371	0.09	0.23	0.10	0.19
10	A₂	3147	3147	0.00	6.89	0.75	0.86
11	A₂	1529	1529	0.00	35.99	0.75	0.86
12	A₂	1342	1342	0.00	11.56	0.75	0.86
13	A₂	926	926	0.00	0.00	0.75	0.86
14	A₂	229	229	0.00	0.00	0.75	0.86
15	B₁	3156	3156	96.24	36.95	0.75	0.86
16	B₁	3108	3108	6.70	135.08	0.75	0.86
17	B₁	1546	1546	9.81	0.11	0.75	0.86
18	B₁	1242	1242	0.15	0.95	0.75	0.86
19	B₁	762	762	2.99	0.15	0.75	0.86
20	B₁	282	282	0.00	0.01	0.75	0.86
21	B₂	3155	3155	28.01	53.48	0.75	0.86
22	B₂	3074	3074	33.57	2.18	0.75	0.86
23	B₂	1536	1536	1.40	0.36	0.75	0.86
24	B₂	1443	1443	3.28	4.42	0.75	0.86
25	B₂	1395	1395	4.06	0.03	0.75	0.86
26	B₂	1083	1083	0.33	6.45	0.75	0.86
27	B₂	948	948	1.96	0.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.587
C2	0.000	1.272	-0.260
C3	0.000	-1.272	-0.260
H4	0.875	0.000	1.244
H5	-0.875	0.000	1.244
H6	0.000	2.169	0.363
H7	0.000	-2.169	0.363
H8	0.882	1.314	-0.904
H9	-0.882	1.314	-0.904
H10	-0.882	-1.314	-0.904
H11	0.882	-1.314	-0.904

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5282	1.5282	1.0944	1.0944	2.1804	2.1804	2.1739	2.1739	2.1739	2.1739
C2	1.5282		2.5446	2.1555	2.1555	1.0919	3.4972	1.0929	1.0929	2.8070	2.8070
C3	1.5282	2.5446		2.1555	2.1555	3.4972	1.0919	2.8070	2.8070	1.0929	1.0929
H4	1.0944	2.1555	2.1555		1.7500	2.4991	2.4991	2.5181	3.0703	3.0703	2.5181
H5	1.0944	2.1555	2.1555	1.7500		2.4991	2.4991	3.0703	2.5181	2.5181	3.0703
H6	2.1804	1.0919	3.4972	2.4991	2.4991		4.3378	1.7652	1.7652	3.8094	3.8094
H7	2.1804	3.4972	1.0919	2.4991	2.4991	4.3378		3.8094	3.8094	1.7652	1.7652
H8	2.1739	1.0929	2.8070	2.5181	3.0703	1.7652	3.8094		1.7633	3.1640	2.6270
H9	2.1739	1.0929	2.8070	3.0703	2.5181	1.7652	3.8094	1.7633		2.6270	3.1640
H10	2.1739	2.8070	1.0929	3.0703	2.5181	3.8094	1.7652	3.1640	2.6270		1.7633
H11	2.1739	2.8070	1.0929	2.5181	3.0703	3.8094	1.7652	2.6270	3.1640	1.7633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.563	C1	C2	H8	110.981
C1	C2	H9	110.981	C1	C3	H7	111.563
C1	C3	H10	110.981	C1	C3	H11	110.981
C2	C1	C3	112.727	C2	C1	H4	109.434
C2	C1	H5	109.434	C3	C1	H4	109.434
C3	C1	H5	109.434	H4	C1	H5	106.166
H6	C2	H8	107.794	H6	C2	H9	107.794
H7	C3	H10	107.794	H7	C3	H11	107.794
H8	C2	H9	107.554	H10	C3	H11	107.554

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	-0.184
2	C	-0.316
3	C	-0.316
4	H	0.099
5	H	0.099
6	H	0.103
7	H	0.103
8	H	0.103
9	H	0.103
10	H	0.103
11	H	0.103

<r²>	63.423
(<r²>)^1/2	7.964

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)