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	hartrees
Energy at 0K	-118.315565
Energy at 298.15K	-118.323921
HF Energy	-118.315565
Nuclear repulsion energy	81.742039

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	3052	3024	42.47	76.75	0.60	0.75
2	A₁	2977	2950	35.06	23.46	0.75	0.86
3	A₁	2975	2948	1.00	254.91	0.02	0.03
4	A₁	1530	1516	6.72	23.27	0.74	0.85
5	A₁	1505	1491	1.23	33.48	0.75	0.86
6	A₁	1419	1406	5.58	3.91	0.59	0.74
7	A₁	1169	1159	2.99	3.62	0.61	0.76
8	A₁	858	850	1.42	8.70	0.28	0.44
9	A₁	367	364	0.38	0.23	0.16	0.28
10	A₂	3041	3013	0.00	5.77	0.75	0.86
11	A₂	1510	1496	0.00	45.57	0.75	0.86
12	A₂	1318	1306	0.00	13.95	0.75	0.86
13	A₂	924	916	0.00	0.00	0.75	0.86
14	A₂	226	224	0.00	0.00	0.75	0.86
15	B₁	3055	3027	78.74	20.60	0.75	0.86
16	B₁	3005	2977	1.30	140.67	0.75	0.86
17	B₁	1529	1515	17.28	0.07	0.75	0.86
18	B₁	1206	1195	1.40	1.25	0.75	0.86
19	B₁	752	745	7.76	0.15	0.75	0.86
20	B₁	271	269	0.00	0.01	0.75	0.86
21	B₂	3048	3021	24.21	48.41	0.75	0.86
22	B₂	2973	2946	29.05	1.69	0.75	0.86
23	B₂	1516	1503	3.83	0.28	0.75	0.86
24	B₂	1401	1388	7.14	5.96	0.75	0.86
25	B₂	1346	1334	3.11	3.79	0.75	0.86
26	B₂	1038	1028	2.03	4.06	0.75	0.86
27	B₂	933	925	5.09	0.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.603
C2	0.000	1.278	-0.266
C3	0.000	-1.278	-0.266
H4	0.890	0.000	1.260
H5	-0.890	0.000	1.260
H6	0.000	2.189	0.359
H7	0.000	-2.189	0.359
H8	0.894	1.303	-0.915
H9	-0.894	1.303	-0.915
H10	-0.894	-1.303	-0.915
H11	0.894	-1.303	-0.915

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5457	1.5457	1.1067	1.1067	2.2029	2.2029	2.1914	2.1914	2.1914	2.1914
C2	1.5457		2.5568	2.1811	2.1811	1.1045	3.5235	1.1054	1.1054	2.8080	2.8080
C3	1.5457	2.5568		2.1811	2.1811	3.5235	1.1045	2.8080	2.8080	1.1054	1.1054
H4	1.1067	2.1811	2.1811		1.7803	2.5296	2.5296	2.5361	3.1010	3.1010	2.5361
H5	1.1067	2.1811	2.1811	1.7803		2.5296	2.5296	3.1010	2.5361	2.5361	3.1010
H6	2.2029	1.1045	3.5235	2.5296	2.5296		4.3786	1.7912	1.7912	3.8234	3.8234
H7	2.2029	3.5235	1.1045	2.5296	2.5296	4.3786		3.8234	3.8234	1.7912	1.7912
H8	2.1914	1.1054	2.8080	2.5361	3.1010	1.7912	3.8234		1.7887	3.1607	2.6059
H9	2.1914	1.1054	2.8080	3.1010	2.5361	1.7912	3.8234	1.7887		2.6059	3.1607
H10	2.1914	2.8080	1.1054	3.1010	2.5361	3.8234	1.7912	3.1607	2.6059		1.7887
H11	2.1914	2.8080	1.1054	2.5361	3.1010	3.8234	1.7912	2.6059	3.1607	1.7887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.355	C1	C2	H8	110.398
C1	C2	H9	110.398	C1	C3	H7	111.355
C1	C3	H10	110.398	C1	C3	H11	110.398
C2	C1	C3	111.591	C2	C1	H4	109.514
C2	C1	H5	109.514	C3	C1	H4	109.514
C3	C1	H5	109.514	H4	C1	H5	107.088
H6	C2	H8	108.289	H6	C2	H9	108.289
H7	C3	H10	108.289	H7	C3	H11	108.289
H8	C2	H9	108.009	H10	C3	H11	108.009

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: PBEPBE/3-21G

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	-0.423
2	C	-0.588
3	C	-0.588
4	H	0.202
5	H	0.202
6	H	0.199
7	H	0.199
8	H	0.199
9	H	0.199
10	H	0.199
11	H	0.199

<r²>	64.035
(<r²>)^1/2	8.002

All results from a given calculation for C3H8 (Propane)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₃H₈ (Propane)