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	hartrees
Energy at 0K	-119.192955
Energy at 298.15K	-119.201315
HF Energy	-119.192955
Nuclear repulsion energy	82.544361

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	3082	2982	52.52	94.57	0.51	0.68
2	A₁	3020	2922	29.46	274.41	0.00	0.00
3	A₁	3013	2915	19.66	223.42	0.07	0.13
4	A₁	1513	1464	5.33	0.60	0.74	0.85
5	A₁	1491	1443	0.02	12.80	0.75	0.85
6	A₁	1422	1376	2.44	0.01	0.03	0.06
7	A₁	1178	1140	1.08	2.51	0.18	0.30
8	A₁	870	841	0.72	11.69	0.14	0.25
9	A₁	367	355	0.07	0.60	0.30	0.47
10	A₂	3070	2970	0.00	10.42	0.75	0.86
11	A₂	1491	1442	0.00	9.56	0.75	0.86
12	A₂	1319	1276	0.00	2.36	0.75	0.86
13	A₂	912	883	0.00	0.20	0.75	0.86
14	A₂	219	212	0.00	0.01	0.75	0.86
15	B₁	3081	2981	96.56	29.61	0.75	0.86
16	B₁	3031	2933	3.91	149.89	0.75	0.86
17	B₁	1507	1458	13.01	0.08	0.75	0.86
18	B₁	1216	1176	0.07	0.37	0.75	0.86
19	B₁	751	726	3.03	0.04	0.75	0.86
20	B₁	267	259	0.00	0.02	0.75	0.86
21	B₂	3080	2980	30.51	56.14	0.75	0.86
22	B₂	3016	2918	36.07	0.45	0.75	0.86
23	B₂	1497	1448	2.03	0.23	0.75	0.86
24	B₂	1404	1358	3.62	0.00	0.75	0.86
25	B₂	1370	1326	3.28	0.44	0.75	0.86
26	B₂	1055	1021	1.01	4.88	0.75	0.86
27	B₂	933	903	1.30	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.584
C2	0.000	1.274	-0.259
C3	0.000	-1.274	-0.259
H4	0.873	0.000	1.242
H5	-0.873	0.000	1.242
H6	0.000	2.168	0.366
H7	0.000	-2.168	0.366
H8	0.881	1.319	-0.903
H9	-0.881	1.319	-0.903
H10	-0.881	-1.319	-0.903
H11	0.881	-1.319	-0.903

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5279	1.5279	1.0933	1.0933	2.1795	2.1795	2.1746	2.1746	2.1746	2.1746
C2	1.5279		2.5482	2.1538	2.1538	1.0910	3.4988	1.0921	1.0921	2.8135	2.8135
C3	1.5279	2.5482		2.1538	2.1538	3.4988	1.0910	2.8135	2.8135	1.0921	1.0921
H4	1.0933	2.1538	2.1538		1.7469	2.4965	2.4965	2.5183	3.0690	3.0690	2.5183
H5	1.0933	2.1538	2.1538	1.7469		2.4965	2.4965	3.0690	2.5183	2.5183	3.0690
H6	2.1795	1.0910	3.4988	2.4965	2.4965		4.3370	1.7629	1.7629	3.8144	3.8144
H7	2.1795	3.4988	1.0910	2.4965	2.4965	4.3370		3.8144	3.8144	1.7629	1.7629
H8	2.1746	1.0921	2.8135	2.5183	3.0690	1.7629	3.8144		1.7613	3.1721	2.6382
H9	2.1746	1.0921	2.8135	3.0690	2.5183	1.7629	3.8144	1.7613		2.6382	3.1721
H10	2.1746	2.8135	1.0921	3.0690	2.5183	3.8144	1.7629	3.1721	2.6382		1.7613
H11	2.1746	2.8135	1.0921	2.5183	3.0690	3.8144	1.7629	2.6382	3.1721	1.7613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.563	C1	C2	H8	111.099
C1	C2	H9	111.099	C1	C3	H7	111.563
C1	C3	H10	111.099	C1	C3	H11	111.099
C2	C1	C3	113.001	C2	C1	H4	109.387
C2	C1	H5	109.387	C3	C1	H4	109.387
C3	C1	H5	109.387	H4	C1	H5	106.056
H6	C2	H8	107.704	H6	C2	H9	107.704
H7	C3	H10	107.704	H7	C3	H11	107.704
H8	C2	H9	107.484	H10	C3	H11	107.484

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.082
2	C	-0.696
3	C	-0.696
4	H	0.152
5	H	0.152
6	H	0.179
7	H	0.179
8	H	0.204
9	H	0.204
10	H	0.204
11	H	0.204

<r²>	63.750
(<r²>)^1/2	7.984

All results from a given calculation for C3H8 (Propane)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)