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	hartrees
Energy at 0K	-119.113160
Energy at 298.15K	-119.121457
HF Energy	-119.113160
Nuclear repulsion energy	82.351047

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	3041	3041	59.15	101.29	0.53	0.69
2	A₁	2972	2972	36.60	265.44	0.00	0.01
3	A₁	2966	2966	20.31	260.35	0.06	0.11
4	A₁	1483	1483	4.39	0.85	0.73	0.84
5	A₁	1462	1462	0.00	12.75	0.75	0.85
6	A₁	1392	1392	2.01	0.06	0.09	0.16
7	A₁	1154	1154	0.90	2.51	0.20	0.33
8	A₁	855	855	0.73	11.17	0.14	0.25
9	A₁	365	365	0.06	0.61	0.32	0.48
10	A₂	3028	3028	0.00	11.32	0.75	0.86
11	A₂	1461	1461	0.00	9.64	0.75	0.86
12	A₂	1293	1293	0.00	2.16	0.75	0.86
13	A₂	896	896	0.00	0.27	0.75	0.86
14	A₂	216	216	0.00	0.01	0.75	0.86
15	B₁	3039	3039	108.98	31.01	0.75	0.86
16	B₁	2988	2988	4.40	158.44	0.75	0.86
17	B₁	1479	1479	12.06	0.10	0.75	0.86
18	B₁	1190	1190	0.06	0.57	0.75	0.86
19	B₁	739	739	2.98	0.04	0.75	0.86
20	B₁	267	267	0.00	0.02	0.75	0.86
21	B₂	3039	3039	34.32	58.20	0.75	0.86
22	B₂	2968	2968	43.84	0.38	0.75	0.86
23	B₂	1468	1468	1.76	0.28	0.75	0.86
24	B₂	1372	1372	2.57	0.03	0.75	0.86
25	B₂	1339	1339	4.20	0.39	0.75	0.86
26	B₂	1035	1035	1.11	4.58	0.75	0.86
27	B₂	915	915	1.21	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.588
C2	0.000	1.275	-0.260
C3	0.000	-1.275	-0.260
H4	0.877	0.000	1.247
H5	-0.877	0.000	1.247
H6	0.000	2.175	0.364
H7	0.000	-2.175	0.364
H8	0.884	1.316	-0.907
H9	-0.884	1.316	-0.907
H10	-0.884	-1.316	-0.907
H11	0.884	-1.316	-0.907

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5307	1.5307	1.0976	1.0976	2.1860	2.1860	2.1786	2.1786	2.1786	2.1786
C2	1.5307		2.5493	2.1601	2.1601	1.0952	3.5052	1.0964	1.0964	2.8123	2.8123
C3	1.5307	2.5493		2.1601	2.1601	3.5052	1.0952	2.8123	2.8123	1.0964	1.0964
H4	1.0976	2.1601	2.1601		1.7546	2.5056	2.5056	2.5243	3.0780	3.0780	2.5243
H5	1.0976	2.1601	2.1601	1.7546		2.5056	2.5056	3.0780	2.5243	2.5243	3.0780
H6	2.1860	1.0952	3.5052	2.5056	2.5056		4.3491	1.7708	1.7708	3.8182	3.8182
H7	2.1860	3.5052	1.0952	2.5056	2.5056	4.3491		3.8182	3.8182	1.7708	1.7708
H8	2.1786	1.0964	2.8123	2.5243	3.0780	1.7708	3.8182		1.7681	3.1699	2.6310
H9	2.1786	1.0964	2.8123	3.0780	2.5243	1.7708	3.8182	1.7681		2.6310	3.1699
H10	2.1786	2.8123	1.0964	3.0780	2.5243	3.8182	1.7708	3.1699	2.6310		1.7681
H11	2.1786	2.8123	1.0964	2.5243	3.0780	3.8182	1.7708	2.6310	3.1699	1.7681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.631	C1	C2	H8	110.970
C1	C2	H9	110.970	C1	C3	H7	111.631
C1	C3	H10	110.970	C1	C3	H11	110.970
C2	C1	C3	112.753	C2	C1	H4	109.438
C2	C1	H5	109.438	C3	C1	H4	109.438
C3	C1	H5	109.438	H4	C1	H5	106.121
H6	C2	H8	107.805	H6	C2	H9	107.805
H7	C3	H10	107.805	H7	C3	H11	107.805
H8	C2	H9	107.484	H10	C3	H11	107.484

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: B97D3/daug-cc-pVTZ

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	-0.047
2	C	-0.785
3	C	-0.785
4	H	0.243
5	H	0.243
6	H	0.104
7	H	0.104
8	H	0.231
9	H	0.231
10	H	0.231
11	H	0.231

<r²>	63.856
(<r²>)^1/2	7.991

All results from a given calculation for C3H8 (Propane)

using model chemistry: B97D3/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)