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	hartrees
Energy at 0K	-118.276159
Energy at 298.15K	-118.284702
HF Energy	-118.276159
Nuclear repulsion energy	82.730007

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	3246	2929	79.35	87.54	0.60	0.75
2	A₁	3180	2870	0.12	292.75	0.04	0.08
3	A₁	3174	2865	57.63	28.68	0.33	0.50
4	A₁	1641	1481	2.32	3.51	0.75	0.86
5	A₁	1619	1461	0.14	41.08	0.75	0.86
6	A₁	1556	1404	1.64	1.33	0.67	0.81
7	A₁	1279	1154	0.98	4.05	0.39	0.56
8	A₁	927	837	0.47	14.54	0.23	0.37
9	A₁	393	355	0.03	0.35	0.09	0.17
10	A₂	3233	2918	0.00	7.29	0.75	0.86
11	A₂	1617	1460	0.00	35.78	0.75	0.86
12	A₂	1426	1288	0.00	11.22	0.75	0.86
13	A₂	979	884	0.00	0.01	0.75	0.86
14	A₂	234	211	0.00	0.00	0.75	0.86
15	B₁	3247	2931	144.56	32.11	0.75	0.86
16	B₁	3200	2889	4.83	164.31	0.75	0.86
17	B₁	1635	1476	9.30	0.12	0.75	0.86
18	B₁	1323	1194	0.04	0.72	0.75	0.86
19	B₁	804	726	2.00	0.15	0.75	0.86
20	B₁	294	265	0.00	0.01	0.75	0.86
21	B₂	3242	2926	42.09	62.12	0.75	0.86
22	B₂	3172	2863	44.85	3.13	0.75	0.86
23	B₂	1625	1467	0.93	0.23	0.75	0.86
24	B₂	1547	1396	3.49	1.92	0.75	0.86
25	B₂	1491	1346	3.18	0.08	0.75	0.86
26	B₂	1124	1015	0.45	8.91	0.75	0.86
27	B₂	1008	910	1.24	0.60	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	1.238
H5	-0.870	0.000	1.238
H6	0.000	2.162	0.365
H7	0.000	-2.162	0.365
H8	0.877	1.318	-0.900
H9	-0.877	1.318	-0.900
H10	-0.877	-1.318	-0.900
H11	0.877	-1.318	-0.900

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5279	1.5279	1.0876	1.0876	2.1728	2.1728	2.1703	2.1703	2.1703	2.1703
C2	1.5279		2.5462	2.1494	2.1494	1.0858	3.4909	1.0867	1.0867	2.8091	2.8091
C3	1.5279	2.5462		2.1494	2.1494	3.4909	1.0858	2.8091	2.8091	1.0867	1.0867
H4	1.0876	2.1494	2.1494		1.7403	2.4883	2.4883	2.5109	3.0590	3.0590	2.5109
H5	1.0876	2.1494	2.1494	1.7403		2.4883	2.4883	3.0590	2.5109	2.5109	3.0590
H6	2.1728	1.0858	3.4909	2.4883	2.4883		4.3231	1.7550	1.7550	3.8043	3.8043
H7	2.1728	3.4909	1.0858	2.4883	2.4883	4.3231		3.8043	3.8043	1.7550	1.7550
H8	2.1703	1.0867	2.8091	2.5109	3.0590	1.7550	3.8043		1.7542	3.1658	2.6354
H9	2.1703	1.0867	2.8091	3.0590	2.5109	1.7550	3.8043	1.7542		2.6354	3.1658
H10	2.1703	2.8091	1.0867	3.0590	2.5109	3.8043	1.7550	3.1658	2.6354		1.7542
H11	2.1703	2.8091	1.0867	2.5109	3.0590	3.8043	1.7550	2.6354	3.1658	1.7542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.342	C1	C2	H8	111.091
C1	C2	H9	111.091	C1	C3	H7	111.342
C1	C3	H10	111.091	C1	C3	H11	111.091
C2	C1	C3	112.869	C2	C1	H4	109.372
C2	C1	H5	109.372	C3	C1	H4	109.372
C3	C1	H5	109.372	H4	C1	H5	106.268
H6	C2	H8	107.760	H6	C2	H9	107.760
H7	C3	H10	107.760	H7	C3	H11	107.760
H8	C2	H9	107.626	H10	C3	H11	107.626

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: HF/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	-0.215
2	C	-0.330
3	C	-0.330
4	H	0.109
5	H	0.109
6	H	0.111
7	H	0.111
8	H	0.109
9	H	0.109
10	H	0.109
11	H	0.109

<r²>	63.422
(<r²>)^1/2	7.964

All results from a given calculation for C3H8 (Propane)

using model chemistry: HF/6-31G**

States and conformations

All results from a given calculation for C₃H₈ (Propane)