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	hartrees
Energy at 0K	-118.502116
Energy at 298.15K	-118.510534
HF Energy	-118.502116
Nuclear repulsion energy	82.052236

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	3111	3001	48.86	73.90	0.60	0.75
2	A₁	3046	2939	32.97	27.24	0.72	0.84
3	A₁	3045	2938	1.92	244.78	0.02	0.03
4	A₁	1577	1522	6.11	19.22	0.74	0.85
5	A₁	1555	1501	0.62	37.03	0.75	0.86
6	A₁	1469	1418	4.50	3.24	0.62	0.77
7	A₁	1205	1163	2.66	4.23	0.58	0.74
8	A₁	863	833	1.06	10.33	0.26	0.42
9	A₁	377	364	0.30	0.28	0.15	0.26
10	A₂	3100	2992	0.00	5.52	0.75	0.86
11	A₂	1558	1504	0.00	45.13	0.75	0.86
12	A₂	1359	1311	0.00	14.60	0.75	0.86
13	A₂	954	920	0.00	0.01	0.75	0.86
14	A₂	227	219	0.00	0.00	0.75	0.86
15	B₁	3116	3007	87.49	19.24	0.75	0.86
16	B₁	3068	2961	1.11	142.60	0.75	0.86
17	B₁	1576	1520	14.96	0.09	0.75	0.86
18	B₁	1248	1204	0.98	1.40	0.75	0.86
19	B₁	775	748	6.22	0.14	0.75	0.86
20	B₁	273	264	0.00	0.01	0.75	0.86
21	B₂	3107	2998	26.19	49.18	0.75	0.86
22	B₂	3041	2935	29.52	2.40	0.75	0.86
23	B₂	1564	1509	3.18	0.20	0.75	0.86
24	B₂	1453	1402	5.01	4.90	0.75	0.86
25	B₂	1395	1346	3.40	3.15	0.75	0.86
26	B₂	1047	1010	2.41	4.67	0.75	0.86
27	B₂	961	927	3.45	1.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.600
C2	0.000	1.279	-0.265
C3	0.000	-1.279	-0.265
H4	0.883	0.000	1.252
H5	-0.883	0.000	1.252
H6	0.000	2.180	0.358
H7	0.000	-2.180	0.358
H8	0.887	1.306	-0.909
H9	-0.887	1.306	-0.909
H10	-0.887	-1.306	-0.909
H11	0.887	-1.306	-0.909

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5439	1.5439	1.0974	1.0974	2.1931	2.1931	2.1840	2.1840	2.1840	2.1840
C2	1.5439		2.5573	2.1716	2.1716	1.0958	3.5142	1.0965	1.0965	2.8078	2.8078
C3	1.5439	2.5573		2.1716	2.1716	3.5142	1.0958	2.8078	2.8078	1.0965	1.0965
H4	1.0974	2.1716	2.1716		1.7653	2.5158	2.5158	2.5249	3.0835	3.0835	2.5249
H5	1.0974	2.1716	2.1716	1.7653		2.5158	2.5158	3.0835	2.5249	2.5249	3.0835
H6	2.1931	1.0958	3.5142	2.5158	2.5158		4.3596	1.7764	1.7764	3.8139	3.8139
H7	2.1931	3.5142	1.0958	2.5158	2.5158	4.3596		3.8139	3.8139	1.7764	1.7764
H8	2.1840	1.0965	2.8078	2.5249	3.0835	1.7764	3.8139		1.7748	3.1584	2.6126
H9	2.1840	1.0965	2.8078	3.0835	2.5249	1.7764	3.8139	1.7748		2.6126	3.1584
H10	2.1840	2.8078	1.0965	3.0835	2.5249	3.8139	1.7764	3.1584	2.6126		1.7748
H11	2.1840	2.8078	1.0965	2.5249	3.0835	3.8139	1.7764	2.6126	3.1584	1.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.236	C1	C2	H8	110.471
C1	C2	H9	110.471	C1	C3	H7	111.236
C1	C3	H10	110.471	C1	C3	H11	110.471
C2	C1	C3	111.834	C2	C1	H4	109.449
C2	C1	H5	109.449	C3	C1	H4	109.449
C3	C1	H5	109.449	H4	C1	H5	107.093
H6	C2	H8	108.252	H6	C2	H9	108.252
H7	C3	H10	108.252	H7	C3	H11	108.252
H8	C2	H9	108.055	H10	C3	H11	108.055

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: B3LYPultrafine/3-21G

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	-0.390
2	C	-0.546
3	C	-0.546
4	H	0.187
5	H	0.187
6	H	0.185
7	H	0.185
8	H	0.184
9	H	0.184
10	H	0.184
11	H	0.184

<r²>	63.845
(<r²>)^1/2	7.990

All results from a given calculation for C3H8 (Propane)

using model chemistry: B3LYPultrafine/3-21G

States and conformations

All results from a given calculation for C₃H₈ (Propane)