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	hartrees
Energy at 0K	-119.078105
Energy at 298.15K	-119.086413
HF Energy	-119.078105
Nuclear repulsion energy	82.004095

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	3052	3052	62.68	100.73	0.55	0.71
2	A₁	2973	2973	60.49	26.84	0.72	0.84
3	A₁	2971	2971	2.41	491.04	0.01	0.01
4	A₁	1461	1461	3.66	0.28	0.75	0.86
5	A₁	1440	1440	0.12	13.27	0.74	0.85
6	A₁	1373	1373	2.02	0.04	0.55	0.71
7	A₁	1145	1145	0.71	2.77	0.19	0.31
8	A₁	861	861	0.76	11.70	0.14	0.25
9	A₁	368	368	0.05	0.60	0.31	0.48
10	A₂	3038	3038	0.00	11.00	0.75	0.86
11	A₂	1437	1437	0.00	9.92	0.75	0.86
12	A₂	1280	1280	0.00	2.26	0.75	0.86
13	A₂	887	887	0.00	0.26	0.75	0.86
14	A₂	213	213	0.00	0.01	0.75	0.86
15	B₁	3049	3049	119.81	28.60	0.75	0.86
16	B₁	3001	3001	4.09	160.62	0.75	0.86
17	B₁	1457	1457	11.37	0.11	0.75	0.86
18	B₁	1176	1176	0.05	0.58	0.75	0.86
19	B₁	734	734	2.53	0.05	0.75	0.86
20	B₁	271	271	0.00	0.03	0.75	0.86
21	B₂	3049	3049	37.03	58.33	0.75	0.86
22	B₂	2968	2968	47.66	0.40	0.75	0.86
23	B₂	1444	1444	1.40	0.25	0.75	0.86
24	B₂	1357	1357	3.92	0.00	0.75	0.86
25	B₂	1320	1320	3.41	0.49	0.75	0.86
26	B₂	1046	1046	0.85	4.86	0.75	0.86
27	B₂	906	906	1.10	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.588
C2	0.000	1.278	-0.261
C3	0.000	-1.278	-0.261
H4	0.884	0.000	1.252
H5	-0.884	0.000	1.252
H6	0.000	2.183	0.370
H7	0.000	-2.183	0.370
H8	0.890	1.320	-0.912
H9	-0.890	1.320	-0.912
H10	-0.890	-1.320	-0.912
H11	0.890	-1.320	-0.912

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5344	1.5344	1.1049	1.1049	2.1936	2.1936	2.1875	2.1875	2.1875	2.1875
C2	1.5344		2.5565	2.1683	2.1683	1.1026	3.5179	1.1039	1.1039	2.8228	2.8228
C3	1.5344	2.5565		2.1683	2.1683	3.5179	1.1026	2.8228	2.8228	1.1039	1.1039
H4	1.1049	2.1683	2.1683		1.7673	2.5144	2.5144	2.5343	3.0935	3.0935	2.5343
H5	1.1049	2.1683	2.1683	1.7673		2.5144	2.5144	3.0935	2.5343	2.5343	3.0935
H6	2.1936	1.1026	3.5179	2.5144	2.5144		4.3654	1.7832	1.7832	3.8347	3.8347
H7	2.1936	3.5179	1.1026	2.5144	2.5144	4.3654		3.8347	3.8347	1.7832	1.7832
H8	2.1875	1.1039	2.8228	2.5343	3.0935	1.7832	3.8347		1.7810	3.1847	2.6402
H9	2.1875	1.1039	2.8228	3.0935	2.5343	1.7832	3.8347	1.7810		2.6402	3.1847
H10	2.1875	2.8228	1.1039	3.0935	2.5343	3.8347	1.7832	3.1847	2.6402		1.7810
H11	2.1875	2.8228	1.1039	2.5343	3.0935	3.8347	1.7832	2.6402	3.1847	1.7810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.524	C1	C2	H8	110.968
C1	C2	H9	110.968	C1	C3	H7	111.524
C1	C3	H10	110.968	C1	C3	H11	110.968
C2	C1	C3	112.825	C2	C1	H4	109.398
C2	C1	H5	109.398	C3	C1	H4	109.398
C3	C1	H5	109.398	H4	C1	H5	106.207
H6	C2	H8	107.834	H6	C2	H9	107.834
H7	C3	H10	107.834	H7	C3	H11	107.834
H8	C2	H9	107.544	H10	C3	H11	107.544

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: B97D3/aug-cc-pVDZ

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	0.622
2	C	0.633
3	C	0.633
4	H	-0.303
5	H	-0.303
6	H	-0.236
7	H	-0.236
8	H	-0.202
9	H	-0.202
10	H	-0.202
11	H	-0.202

<r²>	64.285
(<r²>)^1/2	8.018

All results from a given calculation for C3H8 (Propane)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)