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	hartrees
Energy at 0K	-118.979753
Energy at 298.15K	-118.988045
HF Energy	-118.979753
Nuclear repulsion energy	82.100591

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	3035	3003	59.50	98.87	0.59	0.74
2	A₁	2962	2931	36.15	180.25	0.01	0.01
3	A₁	2956	2925	20.43	197.27	0.08	0.16
4	A₁	1482	1467	7.80	7.21	0.75	0.86
5	A₁	1457	1442	0.20	27.63	0.75	0.85
6	A₁	1384	1370	4.21	1.40	0.61	0.76
7	A₁	1147	1135	1.45	1.41	0.43	0.60
8	A₁	865	856	1.25	7.90	0.27	0.42
9	A₁	359	355	0.10	0.40	0.20	0.34
10	A₂	3021	2990	0.00	11.14	0.75	0.86
11	A₂	1459	1444	0.00	26.33	0.75	0.86
12	A₂	1288	1275	0.00	7.85	0.75	0.86
13	A₂	889	880	0.00	0.03	0.75	0.86
14	A₂	220	217	0.00	0.03	0.75	0.86
15	B₁	3032	3001	111.99	37.57	0.75	0.86
16	B₁	2980	2949	4.76	172.84	0.75	0.86
17	B₁	1479	1464	18.27	0.00	0.75	0.86
18	B₁	1178	1166	0.33	0.00	0.75	0.86
19	B₁	731	724	4.43	0.26	0.75	0.86
20	B₁	269	266	0.00	0.01	0.75	0.86
21	B₂	3032	3001	32.76	64.62	0.75	0.86
22	B₂	2958	2927	40.53	0.69	0.75	0.86
23	B₂	1467	1452	3.17	0.83	0.75	0.86
24	B₂	1367	1353	7.66	2.85	0.75	0.86
25	B₂	1326	1312	1.97	0.04	0.75	0.86
26	B₂	1050	1039	0.81	5.01	0.75	0.86
27	B₂	907	897	2.76	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.586
C2	0.000	1.276	-0.259
C3	0.000	-1.276	-0.259
H4	0.881	0.000	1.253
H5	-0.881	0.000	1.253
H6	0.000	2.182	0.367
H7	0.000	-2.182	0.367
H8	0.888	1.324	-0.911
H9	-0.888	1.324	-0.911
H10	-0.888	-1.324	-0.911
H11	0.888	-1.324	-0.911

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5312	1.5312	1.1045	1.1045	2.1930	2.1930	2.1874	2.1874	2.1874	2.1874
C2	1.5312		2.5529	2.1660	2.1660	1.1014	3.5148	1.1026	1.1026	2.8242	2.8242
C3	1.5312	2.5529		2.1660	2.1660	3.5148	1.1014	2.8242	2.8242	1.1026	1.1026
H4	1.1045	2.1660	2.1660		1.7615	2.5141	2.5141	2.5370	3.0927	3.0927	2.5370
H5	1.1045	2.1660	2.1660	1.7615		2.5141	2.5141	3.0927	2.5370	2.5370	3.0927
H6	2.1930	1.1014	3.5148	2.5141	2.5141		4.3641	1.7776	1.7776	3.8363	3.8363
H7	2.1930	3.5148	1.1014	2.5141	2.5141	4.3641		3.8363	3.8363	1.7776	1.7776
H8	2.1874	1.1026	2.8242	2.5370	3.0927	1.7776	3.8363		1.7758	3.1885	2.6482
H9	2.1874	1.1026	2.8242	3.0927	2.5370	1.7776	3.8363	1.7758		2.6482	3.1885
H10	2.1874	2.8242	1.1026	3.0927	2.5370	3.8363	1.7776	3.1885	2.6482		1.7758
H11	2.1874	2.8242	1.1026	2.5370	3.0927	3.8363	1.7776	2.6482	3.1885	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.786	C1	C2	H8	111.263
C1	C2	H9	111.263	C1	C3	H7	111.786
C1	C3	H10	111.263	C1	C3	H11	111.263
C2	C1	C3	112.948	C2	C1	H4	109.466
C2	C1	H5	109.466	C3	C1	H4	109.466
C3	C1	H5	109.466	H4	C1	H5	105.776
H6	C2	H8	107.517	H6	C2	H9	107.517
H7	C3	H10	107.517	H7	C3	H11	107.517
H8	C2	H9	107.272	H10	C3	H11	107.272

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: PBEPBEultrafine/6-311G*

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	-0.425
2	C	-0.632
3	C	-0.632
4	H	0.209
5	H	0.209
6	H	0.215
7	H	0.215
8	H	0.210
9	H	0.210
10	H	0.210
11	H	0.210

<r²>	64.191
(<r²>)^1/2	8.012

All results from a given calculation for C3H8 (Propane)

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

All results from a given calculation for C₃H₈ (Propane)