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	hartrees
Energy at 0K	-118.985052
Energy at 298.15K	-118.993441
HF Energy	-118.985052
Nuclear repulsion energy	82.548880

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	3147	3000	46.12	86.19	0.62	0.76
2	A₁	3065	2922	30.70	134.75	0.00	0.01
3	A₁	3063	2919	16.31	175.34	0.08	0.15
4	A₁	1541	1468	5.03	8.99	0.74	0.85
5	A₁	1517	1446	0.01	38.73	0.75	0.86
6	A₁	1446	1378	3.27	2.43	0.74	0.85
7	A₁	1194	1138	1.53	3.08	0.48	0.65
8	A₁	901	859	1.16	9.63	0.28	0.44
9	A₁	368	350	0.17	0.22	0.12	0.22
10	A₂	3135	2988	0.00	7.58	0.75	0.86
11	A₂	1517	1446	0.00	37.68	0.75	0.86
12	A₂	1332	1269	0.00	11.60	0.75	0.86
13	A₂	918	875	0.00	0.01	0.75	0.86
14	A₂	227	216	0.00	0.00	0.75	0.86
15	B₁	3145	2997	88.73	36.33	0.75	0.86
16	B₁	3096	2950	5.26	146.43	0.75	0.86
17	B₁	1536	1464	14.26	0.09	0.75	0.86
18	B₁	1227	1169	0.41	0.75	0.75	0.86
19	B₁	756	721	4.72	0.16	0.75	0.86
20	B₁	278	265	0.00	0.00	0.75	0.86
21	B₂	3145	2998	26.31	56.52	0.75	0.86
22	B₂	3062	2918	33.64	1.67	0.75	0.86
23	B₂	1525	1454	2.20	0.49	0.75	0.86
24	B₂	1433	1366	6.64	5.08	0.75	0.86
25	B₂	1383	1318	1.95	0.01	0.75	0.86
26	B₂	1093	1042	0.31	6.12	0.75	0.86
27	B₂	940	896	3.26	0.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.585
C2	0.000	1.269	-0.259
C3	0.000	-1.269	-0.259
H4	0.877	0.000	1.246
H5	-0.877	0.000	1.246
H6	0.000	2.170	0.365
H7	0.000	-2.170	0.365
H8	0.884	1.311	-0.907
H9	-0.884	1.311	-0.907
H10	-0.884	-1.311	-0.907
H11	0.884	-1.311	-0.907

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5240	1.5240	1.0981	1.0981	2.1807	2.1807	2.1741	2.1741	2.1741	2.1741
C2	1.5240		2.5375	2.1549	2.1549	1.0956	3.4944	1.0967	1.0967	2.8033	2.8033
C3	1.5240	2.5375		2.1549	2.1549	3.4944	1.0956	2.8033	2.8033	1.0967	1.0967
H4	1.0981	2.1549	2.1549		1.7542	2.5005	2.5005	2.5205	3.0748	3.0748	2.5205
H5	1.0981	2.1549	2.1549	1.7542		2.5005	2.5005	3.0748	2.5205	2.5205	3.0748
H6	2.1807	1.0956	3.4944	2.5005	2.5005		4.3390	1.7703	1.7703	3.8098	3.8098
H7	2.1807	3.4944	1.0956	2.5005	2.5005	4.3390		3.8098	3.8098	1.7703	1.7703
H8	2.1741	1.0967	2.8033	2.5205	3.0748	1.7703	3.8098		1.7681	3.1631	2.6228
H9	2.1741	1.0967	2.8033	3.0748	2.5205	1.7703	3.8098	1.7681		2.6228	3.1631
H10	2.1741	2.8033	1.0967	3.0748	2.5205	3.8098	1.7703	3.1631	2.6228		1.7681
H11	2.1741	2.8033	1.0967	2.5205	3.0748	3.8098	1.7703	2.6228	3.1631	1.7681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.662	C1	C2	H8	111.068
C1	C2	H9	111.068	C1	C3	H7	111.662
C1	C3	H10	111.068	C1	C3	H11	111.068
C2	C1	C3	112.722	C2	C1	H4	109.468
C2	C1	H5	109.468	C3	C1	H4	109.468
C3	C1	H5	109.468	H4	C1	H5	106.026
H6	C2	H8	107.710	H6	C2	H9	107.710
H7	C3	H10	107.710	H7	C3	H11	107.710
H8	C2	H9	107.431	H10	C3	H11	107.431

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: PBE1PBE/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	-0.316
2	C	-0.514
3	C	-0.514
4	H	0.165
5	H	0.165
6	H	0.170
7	H	0.170
8	H	0.168
9	H	0.168
10	H	0.168
11	H	0.168

<r²>	63.184
(<r²>)^1/2	7.949

All results from a given calculation for C3H8 (Propane)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for C₃H₈ (Propane)