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	hartrees
Energy at 0K	-118.965446
Energy at 298.15K	-118.973736
HF Energy	-118.965446
Nuclear repulsion energy	82.029406

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	3060	3018	45.06	88.50	0.61	0.76
2	A₁	2978	2937	32.25	140.53	0.01	0.02
3	A₁	2972	2931	15.63	187.88	0.07	0.13
4	A₁	1479	1458	3.65	10.67	0.73	0.85
5	A₁	1454	1434	0.01	38.43	0.75	0.86
6	A₁	1383	1365	1.97	3.35	0.65	0.79
7	A₁	1146	1130	1.45	2.80	0.52	0.68
8	A₁	867	855	1.10	8.99	0.29	0.45
9	A₁	357	352	0.20	0.20	0.15	0.26
10	A₂	3047	3006	0.00	8.65	0.75	0.86
11	A₂	1455	1435	0.00	38.41	0.75	0.86
12	A₂	1281	1263	0.00	11.30	0.75	0.86
13	A₂	885	873	0.00	0.00	0.75	0.86
14	A₂	224	221	0.00	0.00	0.75	0.86
15	B₁	3056	3014	86.19	38.87	0.75	0.86
16	B₁	3005	2963	6.25	141.94	0.75	0.86
17	B₁	1473	1453	11.60	0.09	0.75	0.86
18	B₁	1177	1161	0.45	0.88	0.75	0.86
19	B₁	732	721	4.90	0.15	0.75	0.86
20	B₁	270	267	0.00	0.00	0.75	0.86
21	B₂	3058	3016	25.49	56.85	0.75	0.86
22	B₂	2974	2934	34.40	0.95	0.75	0.86
23	B₂	1463	1443	1.79	0.71	0.75	0.86
24	B₂	1368	1349	4.51	6.74	0.75	0.86
25	B₂	1324	1305	4.08	0.14	0.75	0.86
26	B₂	1052	1037	0.40	5.30	0.75	0.86
27	B₂	905	892	3.03	0.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.587
C2	0.000	1.278	-0.260
C3	0.000	-1.278	-0.260
H4	0.882	0.000	1.254
H5	-0.882	0.000	1.254
H6	0.000	2.184	0.368
H7	0.000	-2.184	0.368
H8	0.889	1.322	-0.912
H9	-0.889	1.322	-0.912
H10	-0.889	-1.322	-0.912
H11	0.889	-1.322	-0.912

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5329	1.5329	1.1055	1.1055	2.1949	2.1949	2.1880	2.1880	2.1880	2.1880
C2	1.5329		2.5550	2.1681	2.1681	1.1024	3.5178	1.1036	1.1036	2.8239	2.8239
C3	1.5329	2.5550		2.1681	2.1681	3.5178	1.1024	2.8239	2.8239	1.1036	1.1036
H4	1.1055	2.1681	2.1681		1.7644	2.5164	2.5164	2.5375	3.0946	3.0946	2.5375
H5	1.1055	2.1681	2.1681	1.7644		2.5164	2.5164	3.0946	2.5375	2.5375	3.0946
H6	2.1949	1.1024	3.5178	2.5164	2.5164		4.3677	1.7808	1.7808	3.8368	3.8368
H7	2.1949	3.5178	1.1024	2.5164	2.5164	4.3677		3.8368	3.8368	1.7808	1.7808
H8	2.1880	1.1036	2.8239	2.5375	3.0946	1.7808	3.8368		1.7782	3.1866	2.6443
H9	2.1880	1.1036	2.8239	3.0946	2.5375	1.7808	3.8368	1.7782		2.6443	3.1866
H10	2.1880	2.8239	1.1036	3.0946	2.5375	3.8368	1.7808	3.1866	2.6443		1.7782
H11	2.1880	2.8239	1.1036	2.5375	3.0946	3.8368	1.7808	2.6443	3.1866	1.7782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.749	C1	C2	H8	111.125
C1	C2	H9	111.125	C1	C3	H7	111.749
C1	C3	H10	111.125	C1	C3	H11	111.125
C2	C1	C3	112.897	C2	C1	H4	109.455
C2	C1	H5	109.455	C3	C1	H4	109.455
C3	C1	H5	109.455	H4	C1	H5	105.884
H6	C2	H8	107.652	H6	C2	H9	107.652
H7	C3	H10	107.652	H7	C3	H11	107.652
H8	C2	H9	107.333	H10	C3	H11	107.333

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: PBEPBE/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	-0.214
2	C	-0.359
3	C	-0.359
4	H	0.113
5	H	0.113
6	H	0.117
7	H	0.117
8	H	0.118
9	H	0.118
10	H	0.118
11	H	0.118

<r²>	63.875
(<r²>)^1/2	7.992

All results from a given calculation for C3H8 (Propane)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₃H₈ (Propane)