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	hartrees
Energy at 0K	-118.957241
Energy at 298.15K	-118.965531
HF Energy	-118.957241
Nuclear repulsion energy	81.848623

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	3048	3031	40.97	103.11	0.60	0.75
2	A₁	2963	2946	21.72	261.60	0.00	0.00
3	A₁	2959	2941	29.27	138.69	0.12	0.21
4	A₁	1436	1428	3.72	6.04	0.74	0.85
5	A₁	1413	1405	0.02	34.08	0.75	0.86
6	A₁	1353	1345	1.24	1.86	0.69	0.82
7	A₁	1131	1125	1.23	1.39	0.25	0.40
8	A₁	870	865	1.16	8.74	0.26	0.41
9	A₁	356	354	0.16	0.27	0.27	0.43
10	A₂	3035	3017	0.00	10.49	0.75	0.86
11	A₂	1410	1402	0.00	31.67	0.75	0.86
12	A₂	1264	1257	0.00	6.85	0.75	0.86
13	A₂	875	870	0.00	0.11	0.75	0.86
14	A₂	225	224	0.00	0.01	0.75	0.86
15	B₁	3043	3025	80.28	46.37	0.75	0.86
16	B₁	2990	2973	6.74	168.19	0.75	0.86
17	B₁	1429	1421	11.67	0.06	0.75	0.86
18	B₁	1157	1150	0.46	0.20	0.75	0.86
19	B₁	731	727	4.40	0.10	0.75	0.86
20	B₁	273	271	0.00	0.00	0.75	0.86
21	B₂	3047	3029	24.14	65.74	0.75	0.86
22	B₂	2960	2943	35.65	0.68	0.75	0.86
23	B₂	1421	1413	1.33	0.99	0.75	0.86
24	B₂	1341	1333	4.98	3.58	0.75	0.86
25	B₂	1304	1296	4.83	0.03	0.75	0.86
26	B₂	1058	1052	0.48	5.54	0.75	0.86
27	B₂	895	890	2.02	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.586
C2	0.000	1.277	-0.259
C3	0.000	-1.277	-0.259
H4	0.887	0.000	1.258
H5	-0.887	0.000	1.258
H6	0.000	2.189	0.372
H7	0.000	-2.189	0.372
H8	0.894	1.325	-0.916
H9	-0.894	1.325	-0.916
H10	-0.894	-1.325	-0.916
H11	0.894	-1.325	-0.916

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5314	1.5314	1.1125	1.1125	2.1996	2.1996	2.1935	2.1935	2.1935	2.1935
C2	1.5314		2.5541	2.1721	2.1721	1.1091	3.5232	1.1107	1.1107	2.8284	2.8284
C3	1.5314	2.5541		2.1721	2.1721	3.5232	1.1091	2.8284	2.8284	1.1107	1.1107
H4	1.1125	2.1721	2.1721		1.7737	2.5226	2.5226	2.5458	3.1069	3.1069	2.5458
H5	1.1125	2.1721	2.1721	1.7737		2.5226	2.5226	3.1069	2.5458	2.5458	3.1069
H6	2.1996	1.1091	3.5232	2.5226	2.5226		4.3784	1.7908	1.7908	3.8478	3.8478
H7	2.1996	3.5232	1.1091	2.5226	2.5226	4.3784		3.8478	3.8478	1.7908	1.7908
H8	2.1935	1.1107	2.8284	2.5458	3.1069	1.7908	3.8478		1.7881	3.1961	2.6490
H9	2.1935	1.1107	2.8284	3.1069	2.5458	1.7908	3.8478	1.7881		2.6490	3.1961
H10	2.1935	2.8284	1.1107	3.1069	2.5458	3.8478	1.7908	3.1961	2.6490		1.7881
H11	2.1935	2.8284	1.1107	2.5458	3.1069	3.8478	1.7908	2.6490	3.1961	1.7881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.831	C1	C2	H8	111.239
C1	C2	H9	111.239	C1	C3	H7	111.831
C1	C3	H10	111.239	C1	C3	H11	111.239
C2	C1	C3	113.008	C2	C1	H4	109.461
C2	C1	H5	109.461	C3	C1	H4	109.461
C3	C1	H5	109.461	H4	C1	H5	105.731
H6	C2	H8	107.551	H6	C2	H9	107.551
H7	C3	H10	107.551	H7	C3	H11	107.551
H8	C2	H9	107.204	H10	C3	H11	107.204

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	-0.097
2	C	-0.063
3	C	-0.063
4	H	0.024
5	H	0.024
6	H	0.027
7	H	0.027
8	H	0.030
9	H	0.030
10	H	0.030
11	H	0.030

<r²>	64.213
(<r²>)^1/2	8.013

All results from a given calculation for C3H8 (Propane)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)