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	hartrees
Energy at 0K	-119.189542
Energy at 298.15K	-119.197913
HF Energy	-119.189542
Nuclear repulsion energy	82.459559

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	3089	2982	56.11	92.67	0.55	0.71
2	A₁	3024	2919	31.93	207.74	0.00	0.01
3	A₁	3019	2914	18.01	218.61	0.08	0.14
4	A₁	1517	1464	6.37	2.19	0.74	0.85
5	A₁	1496	1444	0.00	28.18	0.75	0.85
6	A₁	1427	1378	3.24	0.34	0.63	0.77
7	A₁	1179	1138	1.34	1.94	0.32	0.48
8	A₁	871	841	0.76	10.75	0.23	0.37
9	A₁	369	356	0.03	0.41	0.17	0.29
10	A₂	3077	2970	0.00	9.31	0.75	0.86
11	A₂	1494	1442	0.00	22.32	0.75	0.86
12	A₂	1321	1276	0.00	7.59	0.75	0.86
13	A₂	917	885	0.00	0.02	0.75	0.86
14	A₂	221	214	0.00	0.02	0.75	0.86
15	B₁	3088	2981	104.01	32.47	0.75	0.86
16	B₁	3039	2934	3.96	165.10	0.75	0.86
17	B₁	1511	1459	14.69	0.00	0.75	0.86
18	B₁	1217	1175	0.13	0.00	0.75	0.86
19	B₁	756	730	2.91	0.23	0.75	0.86
20	B₁	271	262	0.00	0.00	0.75	0.86
21	B₂	3087	2980	31.49	60.03	0.75	0.86
22	B₂	3020	2916	35.73	1.16	0.75	0.86
23	B₂	1501	1449	2.32	0.54	0.75	0.86
24	B₂	1410	1361	5.06	0.57	0.75	0.86
25	B₂	1373	1326	2.93	0.01	0.75	0.86
26	B₂	1056	1020	1.06	6.03	0.75	0.86
27	B₂	936	904	1.42	0.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.585
C2	0.000	1.275	-0.259
C3	0.000	-1.275	-0.259
H4	0.875	0.000	1.243
H5	-0.875	0.000	1.243
H6	0.000	2.171	0.367
H7	0.000	-2.171	0.367
H8	0.882	1.321	-0.904
H9	-0.882	1.321	-0.904
H10	-0.882	-1.321	-0.904
H11	0.882	-1.321	-0.904

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5292	1.5292	1.0946	1.0946	2.1815	2.1815	2.1769	2.1769	2.1769	2.1769
C2	1.5292		2.5506	2.1558	2.1558	1.0924	3.5023	1.0934	1.0934	2.8167	2.8167
C3	1.5292	2.5506		2.1558	2.1558	3.5023	1.0924	2.8167	2.8167	1.0934	1.0934
H4	1.0946	2.1558	2.1558		1.7492	2.4988	2.4988	2.5208	3.0724	3.0724	2.5208
H5	1.0946	2.1558	2.1558	1.7492		2.4988	2.4988	3.0724	2.5208	2.5208	3.0724
H6	2.1815	1.0924	3.5023	2.4988	2.4988		4.3411	1.7649	1.7649	3.8188	3.8188
H7	2.1815	3.5023	1.0924	2.4988	2.4988	4.3411		3.8188	3.8188	1.7649	1.7649
H8	2.1769	1.0934	2.8167	2.5208	3.0724	1.7649	3.8188		1.7636	3.1764	2.6418
H9	2.1769	1.0934	2.8167	3.0724	2.5208	1.7649	3.8188	1.7636		2.6418	3.1764
H10	2.1769	2.8167	1.0934	3.0724	2.5208	3.8188	1.7649	3.1764	2.6418		1.7636
H11	2.1769	2.8167	1.0934	2.5208	3.0724	3.8188	1.7649	2.6418	3.1764	1.7636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.548	C1	C2	H8	111.115
C1	C2	H9	111.115	C1	C3	H7	111.548
C1	C3	H10	111.115	C1	C3	H11	111.115
C2	C1	C3	113.016	C2	C1	H4	109.380
C2	C1	H5	109.380	C3	C1	H4	109.380
C3	C1	H5	109.380	H4	C1	H5	106.069
H6	C2	H8	107.687	H6	C2	H9	107.687
H7	C3	H10	107.687	H7	C3	H11	107.687
H8	C2	H9	107.500	H10	C3	H11	107.500

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: B3LYP/TZVP

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	-0.181
2	C	-0.344
3	C	-0.344
4	H	0.104
5	H	0.104
6	H	0.119
7	H	0.119
8	H	0.106
9	H	0.106
10	H	0.106
11	H	0.106

<r²>	63.863
(<r²>)^1/2	7.991

All results from a given calculation for C3H8 (Propane)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₃H₈ (Propane)