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	hartrees
Energy at 0K	-118.958111
Energy at 298.15K	-118.966529
HF Energy	-118.958111
Nuclear repulsion energy	82.402312

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	3150	3011	50.40	85.02	0.62	0.76
2	A₁	3059	2924	5.33	286.97	0.01	0.02
3	A₁	3057	2922	45.16	36.40	0.47	0.64
4	A₁	1557	1489	8.95	8.66	0.73	0.85
5	A₁	1541	1473	0.09	46.53	0.75	0.86
6	A₁	1467	1402	5.55	2.65	0.70	0.82
7	A₁	1213	1159	2.55	4.14	0.54	0.70
8	A₁	905	865	1.46	10.75	0.28	0.44
9	A₁	378	361	0.28	0.24	0.10	0.18
10	A₂	3137	2998	0.00	6.56	0.75	0.86
11	A₂	1536	1468	0.00	42.86	0.75	0.86
12	A₂	1344	1285	0.00	14.91	0.75	0.86
13	A₂	944	903	0.00	0.03	0.75	0.86
14	A₂	222	212	0.00	0.00	0.75	0.86
15	B₁	3148	3009	96.96	36.44	0.75	0.86
16	B₁	3093	2956	5.62	148.59	0.75	0.86
17	B₁	1552	1484	18.65	0.08	0.75	0.86
18	B₁	1250	1195	0.83	0.75	0.75	0.86
19	B₁	778	744	6.68	0.19	0.75	0.86
20	B₁	272	260	0.00	0.01	0.75	0.86
21	B₂	3147	3008	28.63	55.73	0.75	0.86
22	B₂	3056	2921	37.15	2.12	0.75	0.86
23	B₂	1542	1474	4.30	0.38	0.75	0.86
24	B₂	1449	1385	9.28	4.92	0.75	0.86
25	B₂	1404	1342	2.48	1.32	0.75	0.86
26	B₂	1108	1059	1.08	6.15	0.75	0.86
27	B₂	963	921	4.73	0.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.588
C2	0.000	1.272	-0.260
C3	0.000	-1.272	-0.260
H4	0.878	0.000	1.248
H5	-0.878	0.000	1.248
H6	0.000	2.173	0.363
H7	0.000	-2.173	0.363
H8	0.885	1.311	-0.907
H9	-0.885	1.311	-0.907
H10	-0.885	-1.311	-0.907
H11	0.885	-1.311	-0.907

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5290	1.5290	1.0986	1.0986	2.1846	2.1846	2.1769	2.1769	2.1769	2.1769
C2	1.5290		2.5441	2.1599	2.1599	1.0956	3.5009	1.0968	1.0968	2.8064	2.8064
C3	1.5290	2.5441		2.1599	2.1599	3.5009	1.0956	2.8064	2.8064	1.0968	1.0968
H4	1.0986	2.1599	2.1599		1.7565	2.5053	2.5053	2.5230	3.0780	3.0780	2.5230
H5	1.0986	2.1599	2.1599	1.7565		2.5053	2.5053	3.0780	2.5230	2.5230	3.0780
H6	2.1846	1.0956	3.5009	2.5053	2.5053		4.3459	1.7717	1.7717	3.8128	3.8128
H7	2.1846	3.5009	1.0956	2.5053	2.5053	4.3459		3.8128	3.8128	1.7717	1.7717
H8	2.1769	1.0968	2.8064	2.5230	3.0780	1.7717	3.8128		1.7697	3.1641	2.6230
H9	2.1769	1.0968	2.8064	3.0780	2.5230	1.7717	3.8128	1.7697		2.6230	3.1641
H10	2.1769	2.8064	1.0968	3.0780	2.5230	3.8128	1.7717	3.1641	2.6230		1.7697
H11	2.1769	2.8064	1.0968	2.5230	3.0780	3.8128	1.7717	2.6230	3.1641	1.7697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.612	C1	C2	H8	110.928
C1	C2	H9	110.928	C1	C3	H7	111.612
C1	C3	H10	110.928	C1	C3	H11	110.928
C2	C1	C3	112.591	C2	C1	H4	109.474
C2	C1	H5	109.474	C3	C1	H4	109.474
C3	C1	H5	109.474	H4	C1	H5	106.148
H6	C2	H8	107.820	H6	C2	H9	107.820
H7	C3	H10	107.820	H7	C3	H11	107.820
H8	C2	H9	107.562	H10	C3	H11	107.562

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: PBE1PBE/6-31G

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	-0.317
2	C	-0.486
3	C	-0.486
4	H	0.161
5	H	0.161
6	H	0.162
7	H	0.162
8	H	0.161
9	H	0.161
10	H	0.161
11	H	0.161

<r²>	63.415
(<r²>)^1/2	7.963

All results from a given calculation for C3H8 (Propane)

using model chemistry: PBE1PBE/6-31G

States and conformations

All results from a given calculation for C₃H₈ (Propane)