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	hartrees
Energy at 0K	-119.125566
Energy at 298.15K	-119.133888
HF Energy	-119.125566
Nuclear repulsion energy	81.880985

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	3123	3002	83.50	69.27	0.61	0.76
2	A₁	3036	2918	17.44	233.27	0.05	0.09
3	A₁	3029	2912	43.86	132.68	0.01	0.02
4	A₁	1534	1475	12.58	3.93	0.74	0.85
5	A₁	1520	1461	0.17	32.86	0.75	0.86
6	A₁	1441	1385	9.13	1.17	0.20	0.33
7	A₁	1189	1142	4.46	7.42	0.47	0.64
8	A₁	879	845	2.21	16.20	0.23	0.37
9	A₁	367	353	0.52	0.36	0.25	0.40
10	A₂	3112	2991	0.00	5.65	0.75	0.86
11	A₂	1514	1455	0.00	28.33	0.75	0.86
12	A₂	1314	1263	0.00	14.67	0.75	0.86
13	A₂	922	886	0.00	0.44	0.75	0.86
14	A₂	205	197	0.00	0.02	0.75	0.86
15	B₁	3127	3006	154.58	24.33	0.75	0.86
16	B₁	3073	2954	4.81	126.12	0.75	0.86
17	B₁	1529	1470	22.79	0.07	0.75	0.86
18	B₁	1226	1178	1.13	1.07	0.75	0.86
19	B₁	763	733	9.15	0.09	0.75	0.86
20	B₁	261	251	0.00	0.01	0.75	0.86
21	B₂	3117	2996	41.14	46.67	0.75	0.86
22	B₂	3027	2910	49.53	3.59	0.75	0.86
23	B₂	1521	1462	5.30	0.06	0.75	0.86
24	B₂	1425	1370	13.89	0.59	0.75	0.86
25	B₂	1378	1325	1.10	0.09	0.75	0.86
26	B₂	1084	1042	2.34	9.45	0.75	0.86
27	B₂	944	907	5.86	0.54	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.594
C2	0.000	1.284	-0.263
C3	0.000	-1.284	-0.263
H4	0.881	0.000	1.252
H5	-0.881	0.000	1.252
H6	0.000	2.186	0.365
H7	0.000	-2.186	0.365
H8	0.887	1.324	-0.910
H9	-0.887	1.324	-0.910
H10	-0.887	-1.324	-0.910
H11	0.887	-1.324	-0.910

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5437	1.5437	1.1002	1.1002	2.1975	2.1975	2.1910	2.1910	2.1910	2.1910
C2	1.5437		2.5687	2.1730	2.1730	1.0983	3.5262	1.0989	1.0989	2.8298	2.8298
C3	1.5437	2.5687		2.1730	2.1730	3.5262	1.0983	2.8298	2.8298	1.0989	1.0989
H4	1.1002	2.1730	2.1730		1.7621	2.5181	2.5181	2.5355	3.0912	3.0912	2.5355
H5	1.1002	2.1730	2.1730	1.7621		2.5181	2.5181	3.0912	2.5355	2.5355	3.0912
H6	2.1975	1.0983	3.5262	2.5181	2.5181		4.3711	1.7764	1.7764	3.8376	3.8376
H7	2.1975	3.5262	1.0983	2.5181	2.5181	4.3711		3.8376	3.8376	1.7764	1.7764
H8	2.1910	1.0989	2.8298	2.5355	3.0912	1.7764	3.8376		1.7744	3.1869	2.6473
H9	2.1910	1.0989	2.8298	3.0912	2.5355	1.7764	3.8376	1.7744		2.6473	3.1869
H10	2.1910	2.8298	1.0989	3.0912	2.5355	3.8376	1.7764	3.1869	2.6473		1.7744
H11	2.1910	2.8298	1.0989	2.5355	3.0912	3.8376	1.7764	2.6473	3.1869	1.7744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.442	C1	C2	H8	110.889
C1	C2	H9	110.889	C1	C3	H7	111.442
C1	C3	H10	110.889	C1	C3	H11	110.889
C2	C1	C3	112.604	C2	C1	H4	109.406
C2	C1	H5	109.406	C3	C1	H4	109.406
C3	C1	H5	109.406	H4	C1	H5	106.422
H6	C2	H8	107.897	H6	C2	H9	107.897
H7	C3	H10	107.897	H7	C3	H11	107.897
H8	C2	H9	107.672	H10	C3	H11	107.672

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: B3LYP/LANL2DZ

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	-0.293
2	C	-0.612
3	C	-0.612
4	H	0.179
5	H	0.179
6	H	0.198
7	H	0.198
8	H	0.191
9	H	0.191
10	H	0.191
11	H	0.191

<r²>	64.043
(<r²>)^1/2	8.003

All results from a given calculation for C3H8 (Propane)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)