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	hartrees
Energy at 0K	-119.016473
Energy at 298.15K	-119.024855
HF Energy	-119.016473
Nuclear repulsion energy	82.653506

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	3120	2994	59.81	94.45	0.59	0.74
2	A₁	3044	2921	38.30	156.77	0.01	0.01
3	A₁	3042	2919	17.73	208.72	0.08	0.15
4	A₁	1527	1465	8.31	5.92	0.75	0.86
5	A₁	1503	1443	0.11	27.25	0.74	0.85
6	A₁	1431	1373	4.96	1.26	0.41	0.59
7	A₁	1186	1138	1.51	1.64	0.38	0.55
8	A₁	895	858	1.24	8.77	0.25	0.40
9	A₁	369	354	0.09	0.39	0.18	0.30
10	A₂	3106	2981	0.00	10.05	0.75	0.86
11	A₂	1504	1444	0.00	25.36	0.75	0.86
12	A₂	1329	1275	0.00	7.64	0.75	0.86
13	A₂	915	878	0.00	0.02	0.75	0.86
14	A₂	225	216	0.00	0.03	0.75	0.86
15	B₁	3118	2992	113.66	34.03	0.75	0.86
16	B₁	3068	2944	3.98	172.01	0.75	0.86
17	B₁	1524	1463	18.96	0.00	0.75	0.86
18	B₁	1218	1169	0.33	0.00	0.75	0.86
19	B₁	752	721	4.27	0.25	0.75	0.86
20	B₁	278	267	0.00	0.01	0.75	0.86
21	B₂	3117	2991	33.30	62.27	0.75	0.86
22	B₂	3040	2917	39.64	1.10	0.75	0.86
23	B₂	1512	1451	3.09	0.59	0.75	0.86
24	B₂	1418	1361	8.94	1.86	0.75	0.86
25	B₂	1373	1317	0.78	0.01	0.75	0.86
26	B₂	1085	1041	0.60	5.68	0.75	0.86
27	B₂	936	898	2.83	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.584
C2	0.000	1.267	-0.258
C3	0.000	-1.267	-0.258
H4	0.875	0.000	1.245
H5	-0.875	0.000	1.245
H6	0.000	2.168	0.363
H7	0.000	-2.168	0.363
H8	0.882	1.313	-0.906
H9	-0.882	1.313	-0.906
H10	-0.882	-1.313	-0.906
H11	0.882	-1.313	-0.906

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5218	1.5218	1.0964	1.0964	2.1790	2.1790	2.1729	2.1729	2.1729	2.1729
C2	1.5218		2.5348	2.1522	2.1522	1.0936	3.4908	1.0949	1.0949	2.8028	2.8028
C3	1.5218	2.5348		2.1522	2.1522	3.4908	1.0936	2.8028	2.8028	1.0949	1.0949
H4	1.0964	2.1522	2.1522		1.7494	2.4986	2.4986	2.5201	3.0718	3.0718	2.5201
H5	1.0964	2.1522	2.1522	1.7494		2.4986	2.4986	3.0718	2.5201	2.5201	3.0718
H6	2.1790	1.0936	3.4908	2.4986	2.4986		4.3354	1.7653	1.7653	3.8082	3.8082
H7	2.1790	3.4908	1.0936	2.4986	2.4986	4.3354		3.8082	3.8082	1.7653	1.7653
H8	2.1729	1.0949	2.8028	2.5201	3.0718	1.7653	3.8082		1.7636	3.1635	2.6263
H9	2.1729	1.0949	2.8028	3.0718	2.5201	1.7653	3.8082	1.7636		2.6263	3.1635
H10	2.1729	2.8028	1.0949	3.0718	2.5201	3.8082	1.7653	3.1635	2.6263		1.7636
H11	2.1729	2.8028	1.0949	2.5201	3.0718	3.8082	1.7653	2.6263	3.1635	1.7636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.799	C1	C2	H8	111.230
C1	C2	H9	111.230	C1	C3	H7	111.799
C1	C3	H10	111.230	C1	C3	H11	111.230
C2	C1	C3	112.778	C2	C1	H4	109.499
C2	C1	H5	109.499	C3	C1	H4	109.499
C3	C1	H5	109.499	H4	C1	H5	105.831
H6	C2	H8	107.534	H6	C2	H9	107.534
H7	C3	H10	107.534	H7	C3	H11	107.534
H8	C2	H9	107.294	H10	C3	H11	107.294

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	-0.443
2	C	-0.654
3	C	-0.654
4	H	0.217
5	H	0.217
6	H	0.223
7	H	0.223
8	H	0.218
9	H	0.218
10	H	0.218
11	H	0.218

<r²>	63.376
(<r²>)^1/2	7.961

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)