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	hartrees
Energy at 0K	-119.192332
Energy at 298.15K	-119.200698
HF Energy	-119.192332
Nuclear repulsion energy	82.539453

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	3084	2982	54.94	93.79	0.54	0.70
2	A₁	3021	2920	31.89	207.71	0.00	0.01
3	A₁	3015	2914	17.22	215.33	0.07	0.14
4	A₁	1515	1465	4.96	1.51	0.74	0.85
5	A₁	1493	1443	0.01	21.80	0.75	0.86
6	A₁	1424	1377	2.58	0.24	0.66	0.79
7	A₁	1179	1140	1.10	1.85	0.19	0.32
8	A₁	870	841	0.78	10.64	0.19	0.31
9	A₁	367	355	0.07	0.42	0.25	0.41
10	A₂	3071	2969	0.00	9.86	0.75	0.86
11	A₂	1492	1442	0.00	16.56	0.75	0.86
12	A₂	1319	1275	0.00	4.66	0.75	0.86
13	A₂	913	883	0.00	0.09	0.75	0.86
14	A₂	221	214	0.00	0.02	0.75	0.86
15	B₁	3083	2980	100.70	31.67	0.75	0.86
16	B₁	3033	2932	3.99	159.83	0.75	0.86
17	B₁	1509	1459	12.57	0.01	0.75	0.86
18	B₁	1217	1176	0.10	0.03	0.75	0.86
19	B₁	753	728	3.23	0.11	0.75	0.86
20	B₁	269	260	0.00	0.01	0.75	0.86
21	B₂	3082	2979	30.82	59.99	0.75	0.86
22	B₂	3017	2917	35.69	0.75	0.75	0.86
23	B₂	1499	1449	2.01	0.49	0.75	0.86
24	B₂	1406	1359	3.60	0.45	0.75	0.86
25	B₂	1371	1326	3.24	0.05	0.75	0.86
26	B₂	1056	1021	0.99	5.18	0.75	0.86
27	B₂	934	903	1.49	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.584
C2	0.000	1.274	-0.259
C3	0.000	-1.274	-0.259
H4	0.873	0.000	1.242
H5	-0.873	0.000	1.242
H6	0.000	2.169	0.366
H7	0.000	-2.169	0.366
H8	0.881	1.319	-0.903
H9	-0.881	1.319	-0.903
H10	-0.881	-1.319	-0.903
H11	0.881	-1.319	-0.903

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5280	1.5280	1.0933	1.0933	2.1797	2.1797	2.1747	2.1747	2.1747	2.1747
C2	1.5280		2.5483	2.1540	2.1540	1.0911	3.4990	1.0922	1.0922	2.8135	2.8135
C3	1.5280	2.5483		2.1540	2.1540	3.4990	1.0911	2.8135	2.8135	1.0922	1.0922
H4	1.0933	2.1540	2.1540		1.7469	2.4968	2.4968	2.5186	3.0692	3.0692	2.5186
H5	1.0933	2.1540	2.1540	1.7469		2.4968	2.4968	3.0692	2.5186	2.5186	3.0692
H6	2.1797	1.0911	3.4990	2.4968	2.4968		4.3373	1.7629	1.7629	3.8146	3.8146
H7	2.1797	3.4990	1.0911	2.4968	2.4968	4.3373		3.8146	3.8146	1.7629	1.7629
H8	2.1747	1.0922	2.8135	2.5186	3.0692	1.7629	3.8146		1.7614	3.1722	2.6383
H9	2.1747	1.0922	2.8135	3.0692	2.5186	1.7629	3.8146	1.7614		2.6383	3.1722
H10	2.1747	2.8135	1.0922	3.0692	2.5186	3.8146	1.7629	3.1722	2.6383		1.7614
H11	2.1747	2.8135	1.0922	2.5186	3.0692	3.8146	1.7629	2.6383	3.1722	1.7614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.567	C1	C2	H8	111.103
C1	C2	H9	111.103	C1	C3	H7	111.567
C1	C3	H10	111.103	C1	C3	H11	111.103
C2	C1	C3	112.992	C2	C1	H4	109.391
C2	C1	H5	109.391	C3	C1	H4	109.391
C3	C1	H5	109.391	H4	C1	H5	106.047
H6	C2	H8	107.700	H6	C2	H9	107.700
H7	C3	H10	107.700	H7	C3	H11	107.700
H8	C2	H9	107.480	H10	C3	H11	107.480

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: B3LYPultrafine/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	-0.143
2	C	-0.288
3	C	-0.288
4	H	0.087
5	H	0.087
6	H	0.096
7	H	0.096
8	H	0.089
9	H	0.089
10	H	0.089
11	H	0.089

<r²>	63.723
(<r²>)^1/2	7.983

All results from a given calculation for C3H8 (Propane)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)