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	hartrees
Energy at 0K	-119.116849
Energy at 298.15K	-119.125248
HF Energy	-119.116849
Nuclear repulsion energy	82.097400

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	3113	2995	62.02	85.10	0.60	0.75
2	A₁	3036	2921	16.98	234.17	0.00	0.01
3	A₁	3028	2913	36.79	85.68	0.21	0.34
4	A₁	1558	1499	5.99	6.57	0.72	0.84
5	A₁	1540	1481	0.00	50.21	0.75	0.86
6	A₁	1467	1411	3.11	3.01	0.67	0.80
7	A₁	1206	1160	2.10	4.80	0.58	0.73
8	A₁	882	849	1.00	11.23	0.28	0.44
9	A₁	377	362	0.23	0.26	0.10	0.18
10	A₂	3101	2983	0.00	6.89	0.75	0.86
11	A₂	1537	1478	0.00	43.71	0.75	0.86
12	A₂	1341	1290	0.00	16.18	0.75	0.86
13	A₂	942	907	0.00	0.03	0.75	0.86
14	A₂	221	213	0.00	0.00	0.75	0.86
15	B₁	3113	2995	115.56	37.71	0.75	0.86
16	B₁	3056	2940	7.31	147.76	0.75	0.86
17	B₁	1552	1493	14.05	0.11	0.75	0.86
18	B₁	1248	1200	0.54	1.04	0.75	0.86
19	B₁	777	748	5.19	0.19	0.75	0.86
20	B₁	269	259	0.00	0.01	0.75	0.86
21	B₂	3110	2992	33.81	57.27	0.75	0.86
22	B₂	3032	2917	39.85	2.13	0.75	0.86
23	B₂	1542	1484	3.15	0.41	0.75	0.86
24	B₂	1450	1394	4.01	4.87	0.75	0.86
25	B₂	1402	1349	4.83	2.01	0.75	0.86
26	B₂	1079	1038	1.25	6.05	0.75	0.86
27	B₂	960	923	3.12	0.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.589
C2	0.000	1.281	-0.261
C3	0.000	-1.281	-0.261
H4	0.879	0.000	1.250
H5	-0.879	0.000	1.250
H6	0.000	2.180	0.366
H7	0.000	-2.180	0.366
H8	0.886	1.323	-0.908
H9	-0.886	1.323	-0.908
H10	-0.886	-1.323	-0.908
H11	0.886	-1.323	-0.908

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5374	1.5374	1.0993	1.0993	2.1913	2.1913	2.1855	2.1855	2.1855	2.1855
C2	1.5374		2.5612	2.1668	2.1668	1.0964	3.5169	1.0975	1.0975	2.8249	2.8249
C3	1.5374	2.5612		2.1668	2.1668	3.5169	1.0964	2.8249	2.8249	1.0975	1.0975
H4	1.0993	2.1668	2.1668		1.7578	2.5111	2.5111	2.5310	3.0853	3.0853	2.5310
H5	1.0993	2.1668	2.1668	1.7578		2.5111	2.5111	3.0853	2.5310	2.5310	3.0853
H6	2.1913	1.0964	3.5169	2.5111	2.5111		4.3598	1.7727	1.7727	3.8309	3.8309
H7	2.1913	3.5169	1.0964	2.5111	2.5111	4.3598		3.8309	3.8309	1.7727	1.7727
H8	2.1855	1.0975	2.8249	2.5310	3.0853	1.7727	3.8309		1.7711	3.1835	2.6454
H9	2.1855	1.0975	2.8249	3.0853	2.5310	1.7727	3.8309	1.7711		2.6454	3.1835
H10	2.1855	2.8249	1.0975	3.0853	2.5310	3.8309	1.7727	3.1835	2.6454		1.7711
H11	2.1855	2.8249	1.0975	2.5310	3.0853	3.8309	1.7727	2.6454	3.1835	1.7711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.515	C1	C2	H8	110.984
C1	C2	H9	110.984	C1	C3	H7	111.515
C1	C3	H10	110.984	C1	C3	H11	110.984
C2	C1	C3	112.812	C2	C1	H4	109.410
C2	C1	H5	109.410	C3	C1	H4	109.410
C3	C1	H5	109.410	H4	C1	H5	106.173
H6	C2	H8	107.803	H6	C2	H9	107.803
H7	C3	H10	107.803	H7	C3	H11	107.803
H8	C2	H9	107.581	H10	C3	H11	107.581

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: B3LYP/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	-0.234
2	C	-0.399
3	C	-0.399
4	H	0.126
5	H	0.126
6	H	0.130
7	H	0.130
8	H	0.130
9	H	0.130
10	H	0.130
11	H	0.130

<r²>	63.974
(<r²>)^1/2	7.998

All results from a given calculation for C3H8 (Propane)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for C₃H₈ (Propane)