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	hartrees
Energy at 0K	-119.101062
Energy at 298.15K	-119.109347
HF Energy	-119.101062
Nuclear repulsion energy	81.967569

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	3008	2999	58.87	99.10	0.53	0.69
2	A₁	2951	2942	31.80	227.78	0.00	0.01
3	A₁	2941	2932	19.25	207.94	0.08	0.15
4	A₁	1480	1475	4.06	2.11	0.73	0.84
5	A₁	1458	1453	0.00	23.06	0.75	0.86
6	A₁	1388	1384	1.83	0.39	0.73	0.85
7	A₁	1145	1142	1.01	1.62	0.22	0.35
8	A₁	839	836	0.72	10.23	0.19	0.33
9	A₁	359	358	0.07	0.46	0.27	0.43
10	A₂	2996	2987	0.00	10.89	0.75	0.86
11	A₂	1458	1453	0.00	17.69	0.75	0.86
12	A₂	1286	1282	0.00	4.97	0.75	0.86
13	A₂	892	889	0.00	0.11	0.75	0.86
14	A₂	216	215	0.00	0.01	0.75	0.86
15	B₁	3007	2998	105.71	34.80	0.75	0.86
16	B₁	2956	2947	4.85	163.61	0.75	0.86
17	B₁	1474	1470	11.15	0.01	0.75	0.86
18	B₁	1184	1181	0.07	0.03	0.75	0.86
19	B₁	736	734	3.11	0.12	0.75	0.86
20	B₁	260	260	0.00	0.01	0.75	0.86
21	B₂	3006	2997	32.45	63.15	0.75	0.86
22	B₂	2947	2938	38.11	0.51	0.75	0.86
23	B₂	1464	1460	1.87	0.66	0.75	0.86
24	B₂	1369	1364	1.69	0.81	0.75	0.86
25	B₂	1333	1329	5.09	0.00	0.75	0.86
26	B₂	1017	1014	1.36	4.86	0.75	0.86
27	B₂	910	907	1.20	0.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.587
C2	0.000	1.285	-0.261
C3	0.000	-1.285	-0.261
H4	0.879	0.000	1.249
H5	-0.879	0.000	1.249
H6	0.000	2.183	0.370
H7	0.000	-2.183	0.370
H8	0.886	1.332	-0.909
H9	-0.886	1.332	-0.909
H10	-0.886	-1.332	-0.909
H11	0.886	-1.332	-0.909

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5394	1.5394	1.0997	1.0997	2.1940	2.1940	2.1901	2.1901	2.1901	2.1901
C2	1.5394		2.5699	2.1682	2.1682	1.0974	3.5250	1.0985	1.0985	2.8378	2.8378
C3	1.5394	2.5699		2.1682	2.1682	3.5250	1.0974	2.8378	2.8378	1.0985	1.0985
H4	1.0997	2.1682	2.1682		1.7570	2.5121	2.5121	2.5354	3.0889	3.0889	2.5354
H5	1.0997	2.1682	2.1682	1.7570		2.5121	2.5121	3.0889	2.5354	2.5354	3.0889
H6	2.1940	1.0974	3.5250	2.5121	2.5121		4.3664	1.7729	1.7729	3.8440	3.8440
H7	2.1940	3.5250	1.0974	2.5121	2.5121	4.3664		3.8440	3.8440	1.7729	1.7729
H8	2.1901	1.0985	2.8378	2.5354	3.0889	1.7729	3.8440		1.7716	3.1995	2.6642
H9	2.1901	1.0985	2.8378	3.0889	2.5354	1.7729	3.8440	1.7716		2.6642	3.1995
H10	2.1901	2.8378	1.0985	3.0889	2.5354	3.8440	1.7729	3.1995	2.6642		1.7716
H11	2.1901	2.8378	1.0985	2.5354	3.0889	3.8440	1.7729	2.6642	3.1995	1.7716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.520	C1	C2	H8	111.142
C1	C2	H9	111.142	C1	C3	H7	111.520
C1	C3	H10	111.142	C1	C3	H11	111.142
C2	C1	C3	113.166	C2	C1	H4	109.347
C2	C1	H5	109.347	C3	C1	H4	109.347
C3	C1	H5	109.347	H4	C1	H5	106.041
H6	C2	H8	107.681	H6	C2	H9	107.681
H7	C3	H10	107.681	H7	C3	H11	107.681
H8	C2	H9	107.486	H10	C3	H11	107.486

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: BLYP/cc-pVTZ

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	-0.119
2	C	-0.268
3	C	-0.268
4	H	0.077
5	H	0.077
6	H	0.087
7	H	0.087
8	H	0.082
9	H	0.082
10	H	0.082
11	H	0.082

<r²>	64.629
(<r²>)^1/2	8.039

All results from a given calculation for C3H8 (Propane)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)