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	hartrees
Energy at 0K	-21.766338
Energy at 298.15K	-21.774620
HF Energy	-21.766338
Nuclear repulsion energy	49.190249

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	3102	2996	93.94	81.52	0.63	0.77
2	A₁	3036	2932	8.62	294.78	0.05	0.09
3	A₁	3033	2929	51.42	89.09	0.03	0.06
4	A₁	1512	1460	6.71	4.50	0.65	0.79
5	A₁	1488	1437	0.00	33.03	0.74	0.85
6	A₁	1415	1367	4.10	3.55	0.05	0.10
7	A₁	1165	1126	2.82	7.43	0.51	0.67
8	A₁	869	839	1.23	14.53	0.23	0.37
9	A₁	357	345	0.23	0.58	0.45	0.62
10	A₂	3094	2988	0.00	5.08	0.75	0.86
11	A₂	1490	1439	0.00	29.70	0.75	0.86
12	A₂	1303	1259	0.00	15.00	0.75	0.86
13	A₂	895	865	0.00	0.55	0.75	0.86
14	A₂	218	210	0.00	0.04	0.75	0.86
15	B₁	3108	3002	173.87	21.19	0.75	0.86
16	B₁	3062	2957	2.26	153.80	0.75	0.86
17	B₁	1507	1456	15.61	0.28	0.75	0.86
18	B₁	1192	1151	0.82	0.47	0.75	0.86
19	B₁	729	704	6.14	0.06	0.75	0.86
20	B₁	267	258	0.00	0.05	0.75	0.86
21	B₂	3097	2990	39.41	52.19	0.75	0.86
22	B₂	3031	2927	52.64	6.43	0.75	0.86
23	B₂	1497	1446	1.59	0.03	0.75	0.86
24	B₂	1407	1358	4.94	0.82	0.75	0.86
25	B₂	1348	1302	2.81	0.08	0.75	0.86
26	B₂	1053	1017	0.58	8.98	0.75	0.86
27	B₂	915	884	3.85	0.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.600
C2	0.000	1.286	-0.265
C3	0.000	-1.286	-0.265
H4	0.886	0.000	1.261
H5	-0.886	0.000	1.261
H6	0.000	2.196	0.362
H7	0.000	-2.196	0.362
H8	0.892	1.324	-0.917
H9	-0.892	1.324	-0.917
H10	-0.892	-1.324	-0.917
H11	0.892	-1.324	-0.917

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5491	1.5491	1.1058	1.1058	2.2085	2.2085	2.2020	2.2020	2.2020	2.2020
C2	1.5491		2.5714	2.1832	2.1832	1.1050	3.5374	1.1058	1.1058	2.8340	2.8340
C3	1.5491	2.5714		2.1832	2.1832	3.5374	1.1050	2.8340	2.8340	1.1058	1.1058
H4	1.1058	2.1832	2.1832		1.7717	2.5327	2.5327	2.5493	3.1080	3.1080	2.5493
H5	1.1058	2.1832	2.1832	1.7717		2.5327	2.5327	3.1080	2.5493	2.5493	3.1080
H6	2.2085	1.1050	3.5374	2.5327	2.5327		4.3914	1.7867	1.7867	3.8496	3.8496
H7	2.2085	3.5374	1.1050	2.5327	2.5327	4.3914		3.8496	3.8496	1.7867	1.7867
H8	2.2020	1.1058	2.8340	2.5493	3.1080	1.7867	3.8496		1.7838	3.1926	2.6478
H9	2.2020	1.1058	2.8340	3.1080	2.5493	1.7867	3.8496	1.7838		2.6478	3.1926
H10	2.2020	2.8340	1.1058	3.1080	2.5493	3.8496	1.7867	3.1926	2.6478		1.7838
H11	2.2020	2.8340	1.1058	2.5493	3.1080	3.8496	1.7867	2.6478	3.1926	1.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.536	C1	C2	H8	110.970
C1	C2	H9	110.970	C1	C3	H7	111.536
C1	C3	H10	110.970	C1	C3	H11	110.970
C2	C1	C3	112.189	C2	C1	H4	109.505
C2	C1	H5	109.505	C3	C1	H4	109.505
C3	C1	H5	109.505	H4	C1	H5	106.468
H6	C2	H8	107.836	H6	C2	H9	107.836
H7	C3	H10	107.836	H7	C3	H11	107.836
H8	C2	H9	107.524	H10	C3	H11	107.524

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: B3LYP/CEP-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	-0.140
2	C	-0.490
3	C	-0.490
4	H	0.120
5	H	0.120
6	H	0.167
7	H	0.167
8	H	0.136
9	H	0.136
10	H	0.136
11	H	0.136

<r²>	56.761
(<r²>)^1/2	7.534

All results from a given calculation for C3H8 (Propane)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₃H₈ (Propane)