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	hartrees
Energy at 0K	-119.027045
Energy at 298.15K	-119.035420
HF Energy	-119.027045
Nuclear repulsion energy	82.639244

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	3119	2995	50.83	95.95	0.58	0.74
2	A₁	3040	2920	47.85	68.34	0.07	0.14
3	A₁	3038	2918	3.15	320.48	0.04	0.07
4	A₁	1509	1449	6.85	3.88	0.75	0.86
5	A₁	1488	1429	0.01	26.84	0.74	0.85
6	A₁	1416	1360	4.28	0.93	0.50	0.66
7	A₁	1178	1132	1.43	1.58	0.33	0.50
8	A₁	891	856	1.18	9.09	0.23	0.38
9	A₁	366	352	0.10	0.35	0.19	0.32
10	A₂	3105	2982	0.00	9.87	0.75	0.86
11	A₂	1486	1427	0.00	23.37	0.75	0.86
12	A₂	1317	1265	0.00	6.81	0.75	0.86
13	A₂	909	873	0.00	0.04	0.75	0.86
14	A₂	224	215	0.00	0.02	0.75	0.86
15	B₁	3115	2992	98.78	33.96	0.75	0.86
16	B₁	3066	2945	3.80	168.99	0.75	0.86
17	B₁	1504	1444	16.36	0.00	0.75	0.86
18	B₁	1210	1162	0.36	0.00	0.75	0.86
19	B₁	750	721	4.08	0.20	0.75	0.86
20	B₁	275	264	0.00	0.01	0.75	0.86
21	B₂	3116	2993	29.32	61.81	0.75	0.86
22	B₂	3036	2916	35.02	0.92	0.75	0.86
23	B₂	1494	1434	2.51	0.59	0.75	0.86
24	B₂	1404	1348	8.05	1.31	0.75	0.86
25	B₂	1363	1309	0.89	0.08	0.75	0.86
26	B₂	1082	1040	0.60	5.46	0.75	0.86
27	B₂	930	893	2.63	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.584
C2	0.000	1.268	-0.258
C3	0.000	-1.268	-0.258
H4	0.875	0.000	1.244
H5	-0.875	0.000	1.244
H6	0.000	2.167	0.364
H7	0.000	-2.167	0.364
H8	0.883	1.311	-0.905
H9	-0.883	1.311	-0.905
H10	-0.883	-1.311	-0.905
H11	0.883	-1.311	-0.905

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5228	1.5228	1.0962	1.0962	2.1787	2.1787	2.1718	2.1718	2.1718	2.1718
C2	1.5228		2.5364	2.1524	2.1524	1.0936	3.4916	1.0949	1.0949	2.8018	2.8018
C3	1.5228	2.5364		2.1524	2.1524	3.4916	1.0936	2.8018	2.8018	1.0949	1.0949
H4	1.0962	2.1524	2.1524		1.7508	2.4979	2.4979	2.5177	3.0707	3.0707	2.5177
H5	1.0962	2.1524	2.1524	1.7508		2.4979	2.4979	3.0707	2.5177	2.5177	3.0707
H6	2.1787	1.0936	3.4916	2.4979	2.4979		4.3350	1.7669	1.7669	3.8065	3.8065
H7	2.1787	3.4916	1.0936	2.4979	2.4979	4.3350		3.8065	3.8065	1.7669	1.7669
H8	2.1718	1.0949	2.8018	2.5177	3.0707	1.7669	3.8065		1.7651	3.1610	2.6223
H9	2.1718	1.0949	2.8018	3.0707	2.5177	1.7669	3.8065	1.7651		2.6223	3.1610
H10	2.1718	2.8018	1.0949	3.0707	2.5177	3.8065	1.7669	3.1610	2.6223		1.7651
H11	2.1718	2.8018	1.0949	2.5177	3.0707	3.8065	1.7669	2.6223	3.1610	1.7651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.712	C1	C2	H8	111.073
C1	C2	H9	111.073	C1	C3	H7	111.712
C1	C3	H10	111.073	C1	C3	H11	111.073
C2	C1	C3	112.779	C2	C1	H4	109.462
C2	C1	H5	109.462	C3	C1	H4	109.462
C3	C1	H5	109.462	H4	C1	H5	105.989
H6	C2	H8	107.683	H6	C2	H9	107.683
H7	C3	H10	107.683	H7	C3	H11	107.683
H8	C2	H9	107.422	H10	C3	H11	107.422

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: HSEh1PBE/6-311G**

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	-0.287
2	C	-0.340
3	C	-0.340
4	H	0.125
5	H	0.125
6	H	0.122
7	H	0.122
8	H	0.118
9	H	0.118
10	H	0.118
11	H	0.118

<r²>	63.330
(<r²>)^1/2	7.958

All results from a given calculation for C3H8 (Propane)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

All results from a given calculation for C₃H₈ (Propane)