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	hartrees
Energy at 0K	-119.155652
Energy at 298.15K	-119.164003
HF Energy	-119.155652
Nuclear repulsion energy	82.324319

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	3100	2992	50.21	82.41	0.60	0.75
2	A₁	3029	2923	24.65	168.00	0.00	0.00
3	A₁	3022	2916	21.71	138.46	0.11	0.19
4	A₁	1514	1461	2.45	6.12	0.73	0.84
5	A₁	1489	1437	0.01	33.38	0.75	0.86
6	A₁	1422	1372	1.11	1.98	0.65	0.79
7	A₁	1178	1136	1.05	2.76	0.39	0.56
8	A₁	875	845	0.65	10.57	0.24	0.38
9	A₁	364	351	0.14	0.25	0.17	0.29
10	A₂	3088	2980	0.00	7.62	0.75	0.86
11	A₂	1490	1438	0.00	31.29	0.75	0.86
12	A₂	1317	1271	0.00	9.62	0.75	0.86
13	A₂	908	877	0.00	0.01	0.75	0.86
14	A₂	223	215	0.00	0.00	0.75	0.86
15	B₁	3098	2990	92.93	34.17	0.75	0.86
16	B₁	3047	2940	5.77	137.65	0.75	0.86
17	B₁	1508	1456	8.95	0.05	0.75	0.86
18	B₁	1216	1174	0.19	0.77	0.75	0.86
19	B₁	750	724	3.13	0.10	0.75	0.86
20	B₁	271	262	0.00	0.00	0.75	0.86
21	B₂	3098	2989	27.94	54.53	0.75	0.86
22	B₂	3025	2919	33.49	1.20	0.75	0.86
23	B₂	1498	1446	1.15	0.49	0.75	0.86
24	B₂	1403	1354	2.05	3.97	0.75	0.86
25	B₂	1368	1320	5.97	0.18	0.75	0.86
26	B₂	1061	1024	0.53	5.87	0.75	0.86
27	B₂	929	897	1.49	0.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.586
C2	0.000	1.276	-0.260
C3	0.000	-1.276	-0.260
H4	0.876	0.000	1.247
H5	-0.876	0.000	1.247
H6	0.000	2.174	0.366
H7	0.000	-2.174	0.366
H8	0.883	1.321	-0.907
H9	-0.883	1.321	-0.907
H10	-0.883	-1.321	-0.907
H11	0.883	-1.321	-0.907

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5313	1.5313	1.0973	1.0973	2.1856	2.1856	2.1807	2.1807	2.1807	2.1807
C2	1.5313		2.5524	2.1602	2.1602	1.0947	3.5069	1.0959	1.0959	2.8185	2.8185
C3	1.5313	2.5524		2.1602	2.1602	3.5069	1.0947	2.8185	2.8185	1.0959	1.0959
H4	1.0973	2.1602	2.1602		1.7526	2.5044	2.5044	2.5265	3.0789	3.0789	2.5265
H5	1.0973	2.1602	2.1602	1.7526		2.5044	2.5044	3.0789	2.5265	2.5265	3.0789
H6	2.1856	1.0947	3.5069	2.5044	2.5044		4.3489	1.7689	1.7689	3.8233	3.8233
H7	2.1856	3.5069	1.0947	2.5044	2.5044	4.3489		3.8233	3.8233	1.7689	1.7689
H8	2.1807	1.0959	2.8185	2.5265	3.0789	1.7689	3.8233		1.7667	3.1781	2.6418
H9	2.1807	1.0959	2.8185	3.0789	2.5265	1.7689	3.8233	1.7667		2.6418	3.1781
H10	2.1807	2.8185	1.0959	3.0789	2.5265	3.8233	1.7689	3.1781	2.6418		1.7667
H11	2.1807	2.8185	1.0959	2.5265	3.0789	3.8233	1.7689	2.6418	3.1781	1.7667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.594	C1	C2	H8	111.119
C1	C2	H9	111.119	C1	C3	H7	111.594
C1	C3	H10	111.119	C1	C3	H11	111.119
C2	C1	C3	112.904	C2	C1	H4	109.426
C2	C1	H5	109.426	C3	C1	H4	109.426
C3	C1	H5	109.426	H4	C1	H5	106.000
H6	C2	H8	107.701	H6	C2	H9	107.701
H7	C3	H10	107.701	H7	C3	H11	107.701
H8	C2	H9	107.415	H10	C3	H11	107.415

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: B3LYPultrafine/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	-0.144
2	C	-0.357
3	C	-0.357
4	H	0.096
5	H	0.096
6	H	0.110
7	H	0.110
8	H	0.112
9	H	0.112
10	H	0.112
11	H	0.112

<r²>	63.613
(<r²>)^1/2	7.976

All results from a given calculation for C3H8 (Propane)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₈ (Propane)