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	hartrees
Energy at 0K	-119.077629
Energy at 298.15K	-119.085939
HF Energy	-119.077629
Nuclear repulsion energy	82.137808

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	3056	3056	57.42	87.68	0.60	0.75
2	A₁	2978	2978	32.75	157.55	0.00	0.01
3	A₁	2971	2971	21.65	165.14	0.09	0.16
4	A₁	1487	1487	1.97	7.34	0.73	0.84
5	A₁	1462	1462	0.01	33.02	0.75	0.86
6	A₁	1393	1393	0.87	2.32	0.61	0.76
7	A₁	1155	1155	0.95	2.52	0.41	0.58
8	A₁	860	860	0.70	10.03	0.24	0.39
9	A₁	362	362	0.15	0.25	0.19	0.31
10	A₂	3043	3043	0.00	8.06	0.75	0.86
11	A₂	1463	1463	0.00	32.00	0.75	0.86
12	A₂	1293	1293	0.00	9.41	0.75	0.86
13	A₂	894	894	0.00	0.01	0.75	0.86
14	A₂	219	219	0.00	0.00	0.75	0.86
15	B₁	3054	3054	106.09	34.85	0.75	0.86
16	B₁	3001	3001	6.26	144.42	0.75	0.86
17	B₁	1482	1482	8.33	0.03	0.75	0.86
18	B₁	1191	1191	0.20	0.68	0.75	0.86
19	B₁	739	739	3.26	0.10	0.75	0.86
20	B₁	271	271	0.00	0.00	0.75	0.86
21	B₂	3053	3053	32.08	56.15	0.75	0.86
22	B₂	2974	2974	42.03	1.06	0.75	0.86
23	B₂	1471	1471	1.01	0.55	0.75	0.86
24	B₂	1372	1372	1.33	4.63	0.75	0.86
25	B₂	1337	1337	6.90	0.31	0.75	0.86
26	B₂	1040	1040	0.63	5.24	0.75	0.86
27	B₂	913	913	1.48	0.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.590
C2	0.000	1.277	-0.261
C3	0.000	-1.277	-0.261
H4	0.880	0.000	1.252
H5	-0.880	0.000	1.252
H6	0.000	2.180	0.364
H7	0.000	-2.180	0.364
H8	0.886	1.317	-0.910
H9	-0.886	1.317	-0.910
H10	-0.886	-1.317	-0.910
H11	0.886	-1.317	-0.910

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5345	1.5345	1.1010	1.1010	2.1920	2.1920	2.1846	2.1846	2.1846	2.1846
C2	1.5345		2.5540	2.1665	2.1665	1.0983	3.5133	1.0996	1.0996	2.8174	2.8174
C3	1.5345	2.5540		2.1665	2.1665	3.5133	1.0983	2.8174	2.8174	1.0996	1.0996
H4	1.1010	2.1665	2.1665		1.7596	2.5133	2.5133	2.5321	3.0872	3.0872	2.5321
H5	1.1010	2.1665	2.1665	1.7596		2.5133	2.5133	3.0872	2.5321	2.5321	3.0872
H6	2.1920	1.0983	3.5133	2.5133	2.5133		4.3607	1.7760	1.7760	3.8266	3.8266
H7	2.1920	3.5133	1.0983	2.5133	2.5133	4.3607		3.8266	3.8266	1.7760	1.7760
H8	2.1846	1.0996	2.8174	2.5321	3.0872	1.7760	3.8266		1.7727	3.1754	2.6346
H9	2.1846	1.0996	2.8174	3.0872	2.5321	1.7760	3.8266	1.7727		2.6346	3.1754
H10	2.1846	2.8174	1.0996	3.0872	2.5321	3.8266	1.7760	3.1754	2.6346		1.7727
H11	2.1846	2.8174	1.0996	2.5321	3.0872	3.8266	1.7760	2.6346	3.1754	1.7727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.655	C1	C2	H8	110.981
C1	C2	H9	110.981	C1	C3	H7	111.655
C1	C3	H10	110.981	C1	C3	H11	110.981
C2	C1	C3	112.643	C2	C1	H4	109.475
C2	C1	H5	109.475	C3	C1	H4	109.475
C3	C1	H5	109.475	H4	C1	H5	106.086
H6	C2	H8	107.809	H6	C2	H9	107.809
H7	C3	H10	107.809	H7	C3	H11	107.809
H8	C2	H9	107.427	H10	C3	H11	107.427

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: B97D3/6-31G(2df,p)

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	-0.157
2	C	-0.365
3	C	-0.365
4	H	0.100
5	H	0.100
6	H	0.113
7	H	0.113
8	H	0.115
9	H	0.115
10	H	0.115
11	H	0.115

<r²>	63.706
(<r²>)^1/2	7.982

All results from a given calculation for C3H8 (Propane)

using model chemistry: B97D3/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₈ (Propane)