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	hartrees
Energy at 0K	-119.059962
Energy at 298.15K	-119.068233
HF Energy	-119.059962
Nuclear repulsion energy	81.749057

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	3021	3005	54.48	85.00	0.59	0.74
2	A₁	2955	2939	25.61	176.34	0.00	0.00
3	A₁	2943	2927	23.12	137.67	0.11	0.20
4	A₁	1478	1470	1.64	7.66	0.73	0.84
5	A₁	1452	1444	0.02	34.53	0.75	0.86
6	A₁	1385	1377	0.51	2.91	0.56	0.72
7	A₁	1144	1138	0.91	2.77	0.45	0.62
8	A₁	845	841	0.57	10.15	0.25	0.39
9	A₁	354	352	0.13	0.26	0.19	0.32
10	A₂	3009	2992	0.00	8.36	0.75	0.86
11	A₂	1454	1446	0.00	33.13	0.75	0.86
12	A₂	1283	1276	0.00	10.31	0.75	0.86
13	A₂	887	882	0.00	0.01	0.75	0.86
14	A₂	218	217	0.00	0.00	0.75	0.86
15	B₁	3019	3003	99.10	36.44	0.75	0.86
16	B₁	2965	2949	6.97	137.47	0.75	0.86
17	B₁	1472	1464	7.32	0.05	0.75	0.86
18	B₁	1183	1177	0.16	0.93	0.75	0.86
19	B₁	733	729	2.93	0.10	0.75	0.86
20	B₁	263	262	0.00	0.00	0.75	0.86
21	B₂	3018	3002	29.84	55.99	0.75	0.86
22	B₂	2951	2935	36.03	0.86	0.75	0.86
23	B₂	1462	1454	0.95	0.63	0.75	0.86
24	B₂	1363	1356	0.39	4.93	0.75	0.86
25	B₂	1329	1322	8.92	0.88	0.75	0.86
26	B₂	1025	1019	0.70	5.27	0.75	0.86
27	B₂	905	900	1.19	0.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.590
C2	0.000	1.286	-0.261
C3	0.000	-1.286	-0.261
H4	0.882	0.000	1.255
H5	-0.882	0.000	1.255
H6	0.000	2.190	0.369
H7	0.000	-2.190	0.369
H8	0.889	1.333	-0.913
H9	-0.889	1.333	-0.913
H10	-0.889	-1.333	-0.913
H11	0.889	-1.333	-0.913

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5424	1.5424	1.1044	1.1044	2.2006	2.2006	2.1963	2.1963	2.1963	2.1963
C2	1.5424		2.5727	2.1749	2.1749	1.1016	3.5327	1.1028	1.1028	2.8417	2.8417
C3	1.5424	2.5727		2.1749	2.1749	3.5327	1.1016	2.8417	2.8417	1.1028	1.1028
H4	1.1044	2.1749	2.1749		1.7635	2.5210	2.5210	2.5444	3.0998	3.0998	2.5444
H5	1.1044	2.1749	2.1749	1.7635		2.5210	2.5210	3.0998	2.5444	2.5444	3.0998
H6	2.2006	1.1016	3.5327	2.5210	2.5210		4.3791	1.7796	1.7796	3.8525	3.8525
H7	2.2006	3.5327	1.1016	2.5210	2.5210	4.3791		3.8525	3.8525	1.7796	1.7796
H8	2.1963	1.1028	2.8417	2.5444	3.0998	1.7796	3.8525		1.7775	3.2042	2.6660
H9	2.1963	1.1028	2.8417	3.0998	2.5444	1.7796	3.8525	1.7775		2.6660	3.2042
H10	2.1963	2.8417	1.1028	3.0998	2.5444	3.8525	1.7796	3.2042	2.6660		1.7775
H11	2.1963	2.8417	1.1028	2.5444	3.0998	3.8525	1.7796	2.6660	3.2042	1.7775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.587	C1	C2	H8	111.172
C1	C2	H9	111.172	C1	C3	H7	111.587
C1	C3	H10	111.172	C1	C3	H11	111.172
C2	C1	C3	113.025	C2	C1	H4	109.403
C2	C1	H5	109.403	C3	C1	H4	109.403
C3	C1	H5	109.403	H4	C1	H5	105.960
H6	C2	H8	107.664	H6	C2	H9	107.664
H7	C3	H10	107.664	H7	C3	H11	107.664
H8	C2	H9	107.385	H10	C3	H11	107.385

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: BLYP/6-31G(2df,p)

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	-0.103
2	C	-0.316
3	C	-0.316
4	H	0.079
5	H	0.079
6	H	0.094
7	H	0.094
8	H	0.098
9	H	0.098
10	H	0.098
11	H	0.098

<r²>	64.436
(<r²>)^1/2	8.027

All results from a given calculation for C3H8 (Propane)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₈ (Propane)