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	hartrees
Energy at 0K	-119.154192
Energy at 298.15K	-119.162572
HF Energy	-119.154192
Nuclear repulsion energy	82.737653

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	3126	2982	48.66	89.19	0.58	0.73
2	A₁	3049	2909	44.51	75.10	0.06	0.12
3	A₁	3047	2907	3.22	348.95	0.03	0.06
4	A₁	1516	1447	7.43	2.81	0.74	0.85
5	A₁	1496	1427	0.02	26.72	0.75	0.86
6	A₁	1426	1360	4.24	0.43	0.66	0.80
7	A₁	1184	1129	1.56	1.80	0.28	0.43
8	A₁	890	849	1.03	10.06	0.23	0.37
9	A₁	367	350	0.06	0.34	0.18	0.31
10	A₂	3113	2970	0.00	9.10	0.75	0.86
11	A₂	1493	1425	0.00	22.19	0.75	0.86
12	A₂	1323	1262	0.00	7.18	0.75	0.86
13	A₂	915	873	0.00	0.03	0.75	0.86
14	A₂	223	213	0.00	0.02	0.75	0.86
15	B₁	3124	2980	91.74	31.90	0.75	0.86
16	B₁	3075	2934	3.62	158.59	0.75	0.86
17	B₁	1511	1442	16.27	0.00	0.75	0.86
18	B₁	1217	1161	0.27	0.00	0.75	0.86
19	B₁	754	719	3.73	0.22	0.75	0.86
20	B₁	273	261	0.00	0.00	0.75	0.86
21	B₂	3123	2980	27.58	56.96	0.75	0.86
22	B₂	3046	2906	34.34	1.22	0.75	0.86
23	B₂	1501	1432	2.42	0.51	0.75	0.86
24	B₂	1411	1346	7.50	0.63	0.75	0.86
25	B₂	1372	1309	1.25	0.03	0.75	0.86
26	B₂	1080	1030	0.75	5.73	0.75	0.86
27	B₂	936	893	2.17	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.583
C2	0.000	1.268	-0.258
C3	0.000	-1.268	-0.258
H4	0.874	0.000	1.241
H5	-0.874	0.000	1.241
H6	0.000	2.164	0.365
H7	0.000	-2.164	0.365
H8	0.881	1.312	-0.903
H9	-0.881	1.312	-0.903
H10	-0.881	-1.312	-0.903
H11	0.881	-1.312	-0.903

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5216	1.5216	1.0939	1.0939	2.1752	2.1752	2.1693	2.1693	2.1693	2.1693
C2	1.5216		2.5358	2.1493	2.1493	1.0915	3.4882	1.0926	1.0926	2.8015	2.8015
C3	1.5216	2.5358		2.1493	2.1493	3.4882	1.0915	2.8015	2.8015	1.0926	1.0926
H4	1.0939	2.1493	2.1493		1.7475	2.4930	2.4930	2.5140	3.0657	3.0657	2.5140
H5	1.0939	2.1493	2.1493	1.7475		2.4930	2.4930	3.0657	2.5140	2.5140	3.0657
H6	2.1752	1.0915	3.4882	2.4930	2.4930		4.3284	1.7634	1.7634	3.8037	3.8037
H7	2.1752	3.4882	1.0915	2.4930	2.4930	4.3284		3.8037	3.8037	1.7634	1.7634
H8	2.1693	1.0926	2.8015	2.5140	3.0657	1.7634	3.8037		1.7618	3.1607	2.6241
H9	2.1693	1.0926	2.8015	3.0657	2.5140	1.7634	3.8037	1.7618		2.6241	3.1607
H10	2.1693	2.8015	1.0926	3.0657	2.5140	3.8037	1.7634	3.1607	2.6241		1.7618
H11	2.1693	2.8015	1.0926	2.5140	3.0657	3.8037	1.7634	2.6241	3.1607	1.7618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.634	C1	C2	H8	111.100
C1	C2	H9	111.100	C1	C3	H7	111.634
C1	C3	H10	111.100	C1	C3	H11	111.100
C2	C1	C3	112.875	C2	C1	H4	109.431
C2	C1	H5	109.431	C3	C1	H4	109.431
C3	C1	H5	109.431	H4	C1	H5	106.011
H6	C2	H8	107.681	H6	C2	H9	107.681
H7	C3	H10	107.681	H7	C3	H11	107.681
H8	C2	H9	107.454	H10	C3	H11	107.454

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: mPW1PW91/TZVP

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	-0.188
2	C	-0.353
3	C	-0.353
4	H	0.107
5	H	0.107
6	H	0.122
7	H	0.122
8	H	0.109
9	H	0.109
10	H	0.109
11	H	0.109

<r²>	63.226
(<r²>)^1/2	7.951

All results from a given calculation for C3H8 (Propane)

using model chemistry: mPW1PW91/TZVP

States and conformations

All results from a given calculation for C₃H₈ (Propane)