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	hartrees
Energy at 0K	-119.003760
Energy at 298.15K	-119.012029
HF Energy	-119.003760
Nuclear repulsion energy	82.255102

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	3036	2999	44.39	95.61	0.55	0.71
2	A₁	2962	2926	36.59	175.28	0.01	0.02
3	A₁	2956	2920	11.76	279.04	0.04	0.08
4	A₁	1461	1443	5.78	2.46	0.73	0.84
5	A₁	1439	1421	0.04	20.91	0.75	0.86
6	A₁	1368	1352	3.11	0.25	0.72	0.84
7	A₁	1139	1126	1.14	1.97	0.17	0.30
8	A₁	862	851	1.09	9.35	0.19	0.32
9	A₁	355	351	0.11	0.37	0.28	0.43
10	A₂	3022	2986	0.00	10.49	0.75	0.86
11	A₂	1438	1420	0.00	16.67	0.75	0.86
12	A₂	1274	1258	0.00	4.76	0.75	0.86
13	A₂	880	870	0.00	0.09	0.75	0.86
14	A₂	219	216	0.00	0.02	0.75	0.86
15	B₁	3032	2995	84.52	33.09	0.75	0.86
16	B₁	2980	2944	3.87	154.49	0.75	0.86
17	B₁	1456	1438	14.34	0.02	0.75	0.86
18	B₁	1170	1156	0.19	0.10	0.75	0.86
19	B₁	727	719	4.07	0.13	0.75	0.86
20	B₁	262	259	0.00	0.02	0.75	0.86
21	B₂	3034	2997	26.66	57.05	0.75	0.86
22	B₂	2959	2923	34.83	0.40	0.75	0.86
23	B₂	1445	1427	2.31	0.62	0.75	0.86
24	B₂	1350	1334	5.06	0.54	0.75	0.86
25	B₂	1318	1302	2.66	0.04	0.75	0.86
26	B₂	1045	1033	0.89	4.29	0.75	0.86
27	B₂	900	889	1.98	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.586
C2	0.000	1.274	-0.259
C3	0.000	-1.274	-0.259
H4	0.880	0.000	1.250
H5	-0.880	0.000	1.250
H6	0.000	2.178	0.366
H7	0.000	-2.178	0.366
H8	0.887	1.318	-0.910
H9	-0.887	1.318	-0.910
H10	-0.887	-1.318	-0.910
H11	0.887	-1.318	-0.910

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5291	1.5291	1.1020	1.1020	2.1890	2.1890	2.1818	2.1818	2.1818	2.1818
C2	1.5291		2.5482	2.1622	2.1622	1.0991	3.5082	1.1005	1.1005	2.8155	2.8155
C3	1.5291	2.5482		2.1622	2.1622	3.5082	1.0991	2.8155	2.8155	1.1005	1.1005
H4	1.1020	2.1622	2.1622		1.7592	2.5096	2.5096	2.5299	3.0855	3.0855	2.5299
H5	1.1020	2.1622	2.1622	1.7592		2.5096	2.5096	3.0855	2.5299	2.5299	3.0855
H6	2.1890	1.0991	3.5082	2.5096	2.5096		4.3558	1.7758	1.7758	3.8254	3.8254
H7	2.1890	3.5082	1.0991	2.5096	2.5096	4.3558		3.8254	3.8254	1.7758	1.7758
H8	2.1818	1.1005	2.8155	2.5299	3.0855	1.7758	3.8254		1.7735	3.1767	2.6356
H9	2.1818	1.1005	2.8155	3.0855	2.5299	1.7758	3.8254	1.7735		2.6356	3.1767
H10	2.1818	2.8155	1.1005	3.0855	2.5299	3.8254	1.7758	3.1767	2.6356		1.7735
H11	2.1818	2.8155	1.1005	2.5299	3.0855	3.8254	1.7758	2.6356	3.1767	1.7735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.746	C1	C2	H8	111.087
C1	C2	H9	111.087	C1	C3	H7	111.746
C1	C3	H10	111.087	C1	C3	H11	111.087
C2	C1	C3	112.860	C2	C1	H4	109.457
C2	C1	H5	109.457	C3	C1	H4	109.457
C3	C1	H5	109.457	H4	C1	H5	105.918
H6	C2	H8	107.674	H6	C2	H9	107.674
H7	C3	H10	107.674	H7	C3	H11	107.674
H8	C2	H9	107.374	H10	C3	H11	107.374

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: PBEPBE/Def2TZVPP

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	-0.089
2	C	-0.239
3	C	-0.239
4	H	0.059
5	H	0.059
6	H	0.079
7	H	0.079
8	H	0.073
9	H	0.073
10	H	0.073
11	H	0.073

<r²>	63.969
(<r²>)^1/2	7.998

All results from a given calculation for C3H8 (Propane)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₈ (Propane)