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	hartrees
Energy at 0K	-118.281370
Energy at 298.15K	-118.289908
HF Energy	-118.281370
Nuclear repulsion energy	82.724682

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	3230	2925	73.96	82.63	0.58	0.73
2	A₁	3164	2865	0.02	283.93	0.03	0.07
3	A₁	3158	2860	53.78	24.13	0.49	0.66
4	A₁	1631	1477	2.06	2.44	0.75	0.86
5	A₁	1608	1456	0.18	32.87	0.75	0.86
6	A₁	1544	1398	1.37	0.85	0.67	0.80
7	A₁	1273	1152	1.03	3.53	0.30	0.46
8	A₁	922	835	0.47	14.37	0.20	0.33
9	A₁	390	353	0.06	0.34	0.13	0.23
10	A₂	3217	2913	0.00	7.03	0.75	0.86
11	A₂	1607	1455	0.00	28.65	0.75	0.86
12	A₂	1420	1286	0.00	8.97	0.75	0.86
13	A₂	972	881	0.00	0.00	0.75	0.86
14	A₂	234	212	0.00	0.01	0.75	0.86
15	B₁	3232	2926	133.31	28.59	0.75	0.86
16	B₁	3183	2882	4.12	154.29	0.75	0.86
17	B₁	1625	1471	8.64	0.06	0.75	0.86
18	B₁	1318	1194	0.05	0.57	0.75	0.86
19	B₁	800	724	2.10	0.10	0.75	0.86
20	B₁	293	266	0.00	0.00	0.75	0.86
21	B₂	3226	2921	39.50	58.41	0.75	0.86
22	B₂	3157	2859	41.86	2.42	0.75	0.86
23	B₂	1615	1462	0.75	0.22	0.75	0.86
24	B₂	1534	1389	3.01	1.27	0.75	0.86
25	B₂	1483	1343	3.90	0.08	0.75	0.86
26	B₂	1118	1012	0.46	7.89	0.75	0.86
27	B₂	1001	906	1.04	0.47	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.585
C2	0.000	1.273	-0.260
C3	0.000	-1.273	-0.260
H4	0.870	0.000	1.237
H5	-0.870	0.000	1.237
H6	0.000	2.161	0.366
H7	0.000	-2.161	0.366
H8	0.877	1.317	-0.900
H9	-0.877	1.317	-0.900
H10	-0.877	-1.317	-0.900
H11	0.877	-1.317	-0.900

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5278	1.5278	1.0878	1.0878	2.1724	2.1724	2.1701	2.1701	2.1701	2.1701
C2	1.5278		2.5466	2.1493	2.1493	1.0861	3.4911	1.0870	1.0870	2.8092	2.8092
C3	1.5278	2.5466		2.1493	2.1493	3.4911	1.0861	2.8092	2.8092	1.0870	1.0870
H4	1.0878	2.1493	2.1493		1.7409	2.4877	2.4877	2.5105	3.0590	3.0590	2.5105
H5	1.0878	2.1493	2.1493	1.7409		2.4877	2.4877	3.0590	2.5105	2.5105	3.0590
H6	2.1724	1.0861	3.4911	2.4877	2.4877		4.3227	1.7559	1.7559	3.8044	3.8044
H7	2.1724	3.4911	1.0861	2.4877	2.4877	4.3227		3.8044	3.8044	1.7559	1.7559
H8	2.1701	1.0870	2.8092	2.5105	3.0590	1.7559	3.8044		1.7548	3.1657	2.6349
H9	2.1701	1.0870	2.8092	3.0590	2.5105	1.7559	3.8044	1.7548		2.6349	3.1657
H10	2.1701	2.8092	1.0870	3.0590	2.5105	3.8044	1.7559	3.1657	2.6349		1.7548
H11	2.1701	2.8092	1.0870	2.5105	3.0590	3.8044	1.7559	2.6349	3.1657	1.7548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.306	C1	C2	H8	111.060
C1	C2	H9	111.060	C1	C3	H7	111.306
C1	C3	H10	111.060	C1	C3	H11	111.060
C2	C1	C3	112.904	C2	C1	H4	109.358
C2	C1	H5	109.358	C3	C1	H4	109.358
C3	C1	H5	109.358	H4	C1	H5	106.290
H6	C2	H8	107.809	H6	C2	H9	107.809
H7	C3	H10	107.809	H7	C3	H11	107.809
H8	C2	H9	107.632	H10	C3	H11	107.632

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: HF/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	-0.212
2	C	-0.402
3	C	-0.402
4	H	0.119
5	H	0.119
6	H	0.131
7	H	0.131
8	H	0.129
9	H	0.129
10	H	0.129
11	H	0.129

<r²>	63.328
(<r²>)^1/2	7.958

All results from a given calculation for C3H8 (Propane)

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

States and conformations

All results from a given calculation for C₃H₈ (Propane)