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	hartrees
Energy at 0K	-117.613301
Energy at 298.15K	-117.621862
HF Energy	-117.613301
Nuclear repulsion energy	82.520333

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	3254	2937	61.01	77.31	0.57	0.73
2	A₁	3203	2891	11.47	154.45	0.15	0.27
3	A₁	3193	2882	23.32	134.83	0.00	0.01
4	A₁	1680	1517	6.10	18.97	0.75	0.86
5	A₁	1662	1500	0.65	37.77	0.75	0.86
6	A₁	1582	1428	5.37	1.73	0.74	0.85
7	A₁	1295	1169	2.65	5.02	0.47	0.64
8	A₁	896	809	0.88	16.32	0.22	0.36
9	A₁	402	363	0.23	0.45	0.14	0.24
10	A₂	3244	2928	0.00	5.30	0.75	0.86
11	A₂	1664	1502	0.00	46.67	0.75	0.86
12	A₂	1455	1313	0.00	14.75	0.75	0.86
13	A₂	1020	921	0.00	0.03	0.75	0.86
14	A₂	234	211	0.00	0.00	0.75	0.86
15	B₁	3264	2946	102.20	11.41	0.75	0.86
16	B₁	3221	2907	0.00	169.89	0.75	0.86
17	B₁	1682	1518	14.86	0.10	0.75	0.86
18	B₁	1341	1210	0.66	1.32	0.75	0.86
19	B₁	826	746	5.28	0.14	0.75	0.86
20	B₁	289	261	0.00	0.02	0.75	0.86
21	B₂	3249	2933	31.13	54.71	0.75	0.86
22	B₂	3189	2878	35.19	4.39	0.75	0.86
23	B₂	1669	1506	2.84	0.05	0.75	0.86
24	B₂	1565	1412	5.49	3.28	0.75	0.86
25	B₂	1502	1356	1.93	0.99	0.75	0.86
26	B₂	1095	988	3.41	6.45	0.75	0.86
27	B₂	1026	926	2.13	3.59	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.600
C2	0.000	1.275	-0.265
C3	0.000	-1.275	-0.265
H4	0.873	0.000	1.244
H5	-0.873	0.000	1.244
H6	0.000	2.167	0.351
H7	0.000	-2.167	0.351
H8	0.878	1.302	-0.902
H9	-0.878	1.302	-0.902
H10	-0.878	-1.302	-0.902
H11	0.878	-1.302	-0.902

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5409	1.5409	1.0850	1.0850	2.1815	2.1815	2.1731	2.1731	2.1731	2.1731
C2	1.5409		2.5496	2.1601	2.1601	1.0845	3.4967	1.0850	1.0850	2.7958	2.7958
C3	1.5409	2.5496		2.1601	2.1601	3.4967	1.0845	2.7958	2.7958	1.0850	1.0850
H4	1.0850	2.1601	2.1601		1.7469	2.5014	2.5014	2.5096	3.0606	3.0606	2.5096
H5	1.0850	2.1601	2.1601	1.7469		2.5014	2.5014	3.0606	2.5096	2.5096	3.0606
H6	2.1815	1.0845	3.4967	2.5014	2.5014		4.3344	1.7575	1.7575	3.7915	3.7915
H7	2.1815	3.4967	1.0845	2.5014	2.5014	4.3344		3.7915	3.7915	1.7575	1.7575
H8	2.1731	1.0850	2.7958	2.5096	3.0606	1.7575	3.7915		1.7569	3.1413	2.6040
H9	2.1731	1.0850	2.7958	3.0606	2.5096	1.7575	3.7915	1.7569		2.6040	3.1413
H10	2.1731	2.7958	1.0850	3.0606	2.5096	3.7915	1.7575	3.1413	2.6040		1.7569
H11	2.1731	2.7958	1.0850	2.5096	3.0606	3.7915	1.7575	2.6040	3.1413	1.7569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.196	C1	C2	H8	110.496
C1	C2	H9	110.496	C1	C3	H7	111.196
C1	C3	H10	110.496	C1	C3	H11	110.496
C2	C1	C3	111.647	C2	C1	H4	109.467
C2	C1	H5	109.467	C3	C1	H4	109.467
C3	C1	H5	109.467	H4	C1	H5	107.223
H6	C2	H8	108.214	H6	C2	H9	108.214
H7	C3	H10	108.214	H7	C3	H11	108.214
H8	C2	H9	108.124	H10	C3	H11	108.124

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: HF/3-21G*

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	-0.441
2	C	-0.579
3	C	-0.579
4	H	0.206
5	H	0.206
6	H	0.199
7	H	0.199
8	H	0.197
9	H	0.197
10	H	0.197
11	H	0.197

<r²>	63.636
(<r²>)^1/2	7.977

All results from a given calculation for C3H8 (Propane)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for C₃H₈ (Propane)