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	hartrees
Energy at 0K	-119.098346
Energy at 298.15K	-119.106638
HF Energy	-119.098346
Nuclear repulsion energy	81.880068

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	3012	3004	59.50	97.89	0.55	0.71
2	A₁	2952	2945	31.66	229.45	0.00	0.01
3	A₁	2943	2935	20.33	209.94	0.08	0.15
4	A₁	1481	1477	5.45	3.01	0.74	0.85
5	A₁	1460	1456	0.00	29.15	0.75	0.86
6	A₁	1391	1387	2.48	0.42	0.75	0.86
7	A₁	1145	1143	1.28	1.81	0.35	0.52
8	A₁	839	837	0.72	10.37	0.23	0.38
9	A₁	361	360	0.04	0.46	0.19	0.32
10	A₂	3000	2992	0.00	10.36	0.75	0.86
11	A₂	1459	1456	0.00	23.33	0.75	0.86
12	A₂	1288	1285	0.00	7.91	0.75	0.86
13	A₂	895	893	0.00	0.03	0.75	0.86
14	A₂	217	217	0.00	0.03	0.75	0.86
15	B₁	3011	3003	108.59	35.42	0.75	0.86
16	B₁	2960	2953	4.69	168.92	0.75	0.86
17	B₁	1476	1472	13.32	0.01	0.75	0.86
18	B₁	1184	1181	0.11	0.00	0.75	0.86
19	B₁	739	737	2.86	0.23	0.75	0.86
20	B₁	263	263	0.00	0.00	0.75	0.86
21	B₂	3009	3002	33.03	63.00	0.75	0.86
22	B₂	2948	2941	38.08	0.78	0.75	0.86
23	B₂	1466	1462	2.19	0.73	0.75	0.86
24	B₂	1371	1368	2.96	0.88	0.75	0.86
25	B₂	1334	1331	4.88	0.02	0.75	0.86
26	B₂	1018	1016	1.49	5.58	0.75	0.86
27	B₂	912	909	1.13	0.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.587
C2	0.000	1.286	-0.261
C3	0.000	-1.286	-0.261
H4	0.880	0.000	1.250
H5	-0.880	0.000	1.250
H6	0.000	2.185	0.371
H7	0.000	-2.185	0.371
H8	0.887	1.334	-0.909
H9	-0.887	1.334	-0.909
H10	-0.887	-1.334	-0.909
H11	0.887	-1.334	-0.909

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5407	1.5407	1.1013	1.1013	2.1961	2.1961	2.1925	2.1925	2.1925	2.1925
C2	1.5407		2.5724	2.1703	2.1703	1.0989	3.5286	1.1000	1.1000	2.8414	2.8414
C3	1.5407	2.5724		2.1703	2.1703	3.5286	1.0989	2.8414	2.8414	1.1000	1.1000
H4	1.1013	2.1703	2.1703		1.7596	2.5144	2.5144	2.5381	3.0925	3.0925	2.5381
H5	1.1013	2.1703	2.1703	1.7596		2.5144	2.5144	3.0925	2.5381	2.5381	3.0925
H6	2.1961	1.0989	3.5286	2.5144	2.5144		4.3707	1.7751	1.7751	3.8487	3.8487
H7	2.1961	3.5286	1.0989	2.5144	2.5144	4.3707		3.8487	3.8487	1.7751	1.7751
H8	2.1925	1.1000	2.8414	2.5381	3.0925	1.7751	3.8487		1.7741	3.2041	2.6681
H9	2.1925	1.1000	2.8414	3.0925	2.5381	1.7751	3.8487	1.7741		2.6681	3.2041
H10	2.1925	2.8414	1.1000	3.0925	2.5381	3.8487	1.7751	3.2041	2.6681		1.7741
H11	2.1925	2.8414	1.1000	2.5381	3.0925	3.8487	1.7751	2.6681	3.2041	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.506	C1	C2	H8	111.158
C1	C2	H9	111.158	C1	C3	H7	111.506
C1	C3	H10	111.158	C1	C3	H11	111.158
C2	C1	C3	113.197	C2	C1	H4	109.336
C2	C1	H5	109.336	C3	C1	H4	109.336
C3	C1	H5	109.336	H4	C1	H5	106.049
H6	C2	H8	107.663	H6	C2	H9	107.663
H7	C3	H10	107.663	H7	C3	H11	107.663
H8	C2	H9	107.501	H10	C3	H11	107.501

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: BLYP/TZVP

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	-0.187
2	C	-0.342
3	C	-0.342
4	H	0.105
5	H	0.105
6	H	0.118
7	H	0.118
8	H	0.106
9	H	0.106
10	H	0.106
11	H	0.106

<r²>	64.788
(<r²>)^1/2	8.049

All results from a given calculation for C3H8 (Propane)

using model chemistry: BLYP/TZVP

States and conformations

All results from a given calculation for C₃H₈ (Propane)