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	hartrees
Energy at 0K	-119.064909
Energy at 298.15K	-119.073236
HF Energy	-119.064909
Nuclear repulsion energy	82.072405

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	3061	3001	65.54	90.76	0.61	0.76
2	A₁	2985	2927	29.28	184.23	0.00	0.00
3	A₁	2977	2919	29.42	137.54	0.12	0.21
4	A₁	1517	1487	2.80	9.31	0.73	0.85
5	A₁	1492	1463	0.01	40.44	0.75	0.86
6	A₁	1420	1393	1.33	3.03	0.68	0.81
7	A₁	1168	1145	1.22	3.35	0.56	0.72
8	A₁	866	849	0.83	9.55	0.29	0.44
9	A₁	366	359	0.14	0.24	0.13	0.23
10	A₂	3048	2989	0.00	8.26	0.75	0.86
11	A₂	1493	1464	0.00	38.81	0.75	0.86
12	A₂	1308	1282	0.00	12.47	0.75	0.86
13	A₂	906	888	0.00	0.00	0.75	0.86
14	A₂	223	218	0.00	0.00	0.75	0.86
15	B₁	3059	2999	121.36	38.55	0.75	0.86
16	B₁	3006	2947	7.68	151.06	0.75	0.86
17	B₁	1512	1482	10.20	0.07	0.75	0.86
18	B₁	1205	1181	0.27	0.84	0.75	0.86
19	B₁	747	732	3.83	0.17	0.75	0.86
20	B₁	276	271	0.00	0.00	0.75	0.86
21	B₂	3058	2998	35.91	59.36	0.75	0.86
22	B₂	2981	2923	45.05	1.51	0.75	0.86
23	B₂	1501	1472	1.48	0.57	0.75	0.86
24	B₂	1402	1375	2.36	6.17	0.75	0.86
25	B₂	1356	1330	6.09	0.34	0.75	0.86
26	B₂	1048	1028	0.53	5.41	0.75	0.86
27	B₂	925	907	2.20	0.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.590
C2	0.000	1.278	-0.261
C3	0.000	-1.278	-0.261
H4	0.882	0.000	1.252
H5	-0.882	0.000	1.252
H6	0.000	2.182	0.366
H7	0.000	-2.182	0.366
H8	0.888	1.319	-0.911
H9	-0.888	1.319	-0.911
H10	-0.888	-1.319	-0.911
H11	0.888	-1.319	-0.911

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5348	1.5348	1.1027	1.1027	2.1931	2.1931	2.1860	2.1860	2.1860	2.1860
C2	1.5348		2.5553	2.1676	2.1676	1.1003	3.5157	1.1013	1.1013	2.8198	2.8198
C3	1.5348	2.5553		2.1676	2.1676	3.5157	1.1003	2.8198	2.8198	1.1013	1.1013
H4	1.1027	2.1676	2.1676		1.7630	2.5143	2.5143	2.5333	3.0901	3.0901	2.5333
H5	1.1027	2.1676	2.1676	1.7630		2.5143	2.5143	3.0901	2.5333	2.5333	3.0901
H6	2.1931	1.1003	3.5157	2.5143	2.5143		4.3634	1.7790	1.7790	3.8303	3.8303
H7	2.1931	3.5157	1.1003	2.5143	2.5143	4.3634		3.8303	3.8303	1.7790	1.7790
H8	2.1860	1.1013	2.8198	2.5333	3.0901	1.7790	3.8303		1.7761	3.1794	2.6371
H9	2.1860	1.1013	2.8198	3.0901	2.5333	1.7790	3.8303	1.7761		2.6371	3.1794
H10	2.1860	2.8198	1.1013	3.0901	2.5333	3.8303	1.7790	3.1794	2.6371		1.7761
H11	2.1860	2.8198	1.1013	2.5333	3.0901	3.8303	1.7790	2.6371	3.1794	1.7761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.602	C1	C2	H8	110.977
C1	C2	H9	110.977	C1	C3	H7	111.602
C1	C3	H10	110.977	C1	C3	H11	110.977
C2	C1	C3	112.700	C2	C1	H4	109.446
C2	C1	H5	109.446	C3	C1	H4	109.446
C3	C1	H5	109.446	H4	C1	H5	106.144
H6	C2	H8	107.812	H6	C2	H9	107.812
H7	C3	H10	107.812	H7	C3	H11	107.812
H8	C2	H9	107.485	H10	C3	H11	107.485

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: B97D3/6-31G*

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	-0.254
2	C	-0.448
3	C	-0.448
4	H	0.138
5	H	0.138
6	H	0.146
7	H	0.146
8	H	0.145
9	H	0.145
10	H	0.145
11	H	0.145

<r²>	63.804
(<r²>)^1/2	7.988

All results from a given calculation for C3H8 (Propane)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₃H₈ (Propane)