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	hartrees
Energy at 0K	-21.750059
Energy at 298.15K	-21.758408
HF Energy	-21.750059
Nuclear repulsion energy	49.253028

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	3065	2987	92.28	94.84	0.60	0.75
2	A₁	2981	2905	2.72	357.42	0.03	0.07
3	A₁	2974	2898	69.56	60.06	0.11	0.20
4	A₁	1535	1496	8.22	2.88	0.75	0.86
5	A₁	1516	1478	0.00	42.53	0.75	0.85
6	A₁	1437	1401	4.55	1.16	0.60	0.75
7	A₁	1180	1150	1.93	3.95	0.40	0.57
8	A₁	866	844	1.15	15.80	0.24	0.38
9	A₁	363	354	0.12	0.46	0.10	0.18
10	A₂	3052	2974	0.00	8.28	0.75	0.86
11	A₂	1513	1475	0.00	32.36	0.75	0.86
12	A₂	1312	1279	0.00	13.64	0.75	0.86
13	A₂	917	893	0.00	0.00	0.75	0.86
14	A₂	210	205	0.00	0.02	0.75	0.86
15	B₁	3068	2989	167.24	33.04	0.75	0.86
16	B₁	3011	2934	5.27	184.02	0.75	0.86
17	B₁	1529	1490	16.36	0.01	0.75	0.86
18	B₁	1220	1189	0.16	0.13	0.75	0.86
19	B₁	757	738	4.45	0.35	0.75	0.86
20	B₁	259	253	0.00	0.00	0.75	0.86
21	B₂	3060	2982	47.82	63.24	0.75	0.86
22	B₂	2972	2896	56.21	3.02	0.75	0.86
23	B₂	1519	1481	3.42	0.51	0.75	0.86
24	B₂	1420	1384	6.78	1.62	0.75	0.86
25	B₂	1372	1337	4.00	0.07	0.75	0.86
26	B₂	1066	1039	1.62	9.57	0.75	0.86
27	B₂	935	911	2.57	0.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.595
C2	0.000	1.292	-0.264
C3	0.000	-1.292	-0.264
H4	0.881	0.000	1.255
H5	-0.881	0.000	1.255
H6	0.000	2.192	0.366
H7	0.000	-2.192	0.366
H8	0.888	1.334	-0.912
H9	-0.888	1.334	-0.912
H10	-0.888	-1.334	-0.912
H11	0.888	-1.334	-0.912

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5510	1.5510	1.1013	1.1013	2.2040	2.2040	2.1993	2.1993	2.1993	2.1993
C2	1.5510		2.5834	2.1800	2.1800	1.0989	3.5403	1.0998	1.0998	2.8463	2.8463
C3	1.5510	2.5834		2.1800	2.1800	3.5403	1.0989	2.8463	2.8463	1.0998	1.0998
H4	1.1013	2.1800	2.1800		1.7626	2.5244	2.5244	2.5445	3.0990	3.0990	2.5445
H5	1.1013	2.1800	2.1800	1.7626		2.5244	2.5244	3.0990	2.5445	2.5445	3.0990
H6	2.2040	1.0989	3.5403	2.5244	2.5244		4.3843	1.7770	1.7770	3.8541	3.8541
H7	2.2040	3.5403	1.0989	2.5244	2.5244	4.3843		3.8541	3.8541	1.7770	1.7770
H8	2.1993	1.0998	2.8463	2.5445	3.0990	1.7770	3.8541		1.7754	3.2046	2.6678
H9	2.1993	1.0998	2.8463	3.0990	2.5445	1.7770	3.8541	1.7754		2.6678	3.2046
H10	2.1993	2.8463	1.0998	3.0990	2.5445	3.8541	1.7770	3.2046	2.6678		1.7754
H11	2.1993	2.8463	1.0998	2.5445	3.0990	3.8541	1.7770	2.6678	3.2046	1.7754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.413	C1	C2	H8	110.981
C1	C2	H9	110.981	C1	C3	H7	111.413
C1	C3	H10	110.981	C1	C3	H11	110.981
C2	C1	C3	112.781	C2	C1	H4	109.387
C2	C1	H5	109.387	C3	C1	H4	109.387
C3	C1	H5	109.387	H4	C1	H5	106.306
H6	C2	H8	107.834	H6	C2	H9	107.834
H7	C3	H10	107.834	H7	C3	H11	107.834
H8	C2	H9	107.633	H10	C3	H11	107.633

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: B3LYP/CEP-121G

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	-0.180
2	C	-0.458
3	C	-0.458
4	H	0.129
5	H	0.129
6	H	0.144
7	H	0.144
8	H	0.138
9	H	0.138
10	H	0.138
11	H	0.138

<r²>	57.262
(<r²>)^1/2	7.567

All results from a given calculation for C3H8 (Propane)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₃H₈ (Propane)