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	hartrees
Energy at 0K	-119.017462
Energy at 298.15K	-119.025836
HF Energy	-119.017462
Nuclear repulsion energy	82.635421

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	3122	2995	49.46	94.28	0.59	0.74
2	A₁	3042	2919	49.26	37.68	0.23	0.38
3	A₁	3041	2917	0.38	347.99	0.02	0.05
4	A₁	1508	1447	6.94	3.99	0.75	0.86
5	A₁	1487	1427	0.01	26.63	0.74	0.85
6	A₁	1415	1358	4.33	0.93	0.49	0.66
7	A₁	1178	1130	1.45	1.59	0.33	0.49
8	A₁	892	856	1.21	9.10	0.23	0.38
9	A₁	366	351	0.11	0.35	0.19	0.32
10	A₂	3108	2982	0.00	9.77	0.75	0.86
11	A₂	1485	1425	0.00	23.35	0.75	0.86
12	A₂	1317	1263	0.00	6.77	0.75	0.86
13	A₂	909	872	0.00	0.04	0.75	0.86
14	A₂	224	215	0.00	0.02	0.75	0.86
15	B₁	3119	2992	95.74	33.68	0.75	0.86
16	B₁	3070	2945	3.69	166.68	0.75	0.86
17	B₁	1503	1442	16.43	0.00	0.75	0.86
18	B₁	1209	1160	0.37	0.00	0.75	0.86
19	B₁	750	719	4.17	0.20	0.75	0.86
20	B₁	274	263	0.00	0.00	0.75	0.86
21	B₂	3119	2993	28.25	61.06	0.75	0.86
22	B₂	3039	2916	34.45	0.96	0.75	0.86
23	B₂	1493	1432	2.50	0.58	0.75	0.86
24	B₂	1404	1347	8.20	1.29	0.75	0.86
25	B₂	1362	1307	0.79	0.09	0.75	0.86
26	B₂	1084	1040	0.58	5.43	0.75	0.86
27	B₂	930	892	2.68	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.584
C2	0.000	1.268	-0.258
C3	0.000	-1.268	-0.258
H4	0.876	0.000	1.244
H5	-0.876	0.000	1.244
H6	0.000	2.167	0.364
H7	0.000	-2.167	0.364
H8	0.883	1.312	-0.905
H9	-0.883	1.312	-0.905
H10	-0.883	-1.312	-0.905
H11	0.883	-1.312	-0.905

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5227	1.5227	1.0964	1.0964	2.1786	2.1786	2.1719	2.1719	2.1719	2.1719
C2	1.5227		2.5366	2.1523	2.1523	1.0938	3.4917	1.0951	1.0951	2.8023	2.8023
C3	1.5227	2.5366		2.1523	2.1523	3.4917	1.0938	2.8023	2.8023	1.0951	1.0951
H4	1.0964	2.1523	2.1523		1.7511	2.4976	2.4976	2.5177	3.0708	3.0708	2.5177
H5	1.0964	2.1523	2.1523	1.7511		2.4976	2.4976	3.0708	2.5177	2.5177	3.0708
H6	2.1786	1.0938	3.4917	2.4976	2.4976		4.3349	1.7672	1.7672	3.8071	3.8071
H7	2.1786	3.4917	1.0938	2.4976	2.4976	4.3349		3.8071	3.8071	1.7672	1.7672
H8	2.1719	1.0951	2.8023	2.5177	3.0708	1.7672	3.8071		1.7654	3.1618	2.6231
H9	2.1719	1.0951	2.8023	3.0708	2.5177	1.7672	3.8071	1.7654		2.6231	3.1618
H10	2.1719	2.8023	1.0951	3.0708	2.5177	3.8071	1.7672	3.1618	2.6231		1.7654
H11	2.1719	2.8023	1.0951	2.5177	3.0708	3.8071	1.7672	2.6231	3.1618	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.696	C1	C2	H8	111.079
C1	C2	H9	111.079	C1	C3	H7	111.696
C1	C3	H10	111.079	C1	C3	H11	111.079
C2	C1	C3	112.805	C2	C1	H4	109.454
C2	C1	H5	109.454	C3	C1	H4	109.454
C3	C1	H5	109.454	H4	C1	H5	105.991
H6	C2	H8	107.683	H6	C2	H9	107.683
H7	C3	H10	107.683	H7	C3	H11	107.683
H8	C2	H9	107.426	H10	C3	H11	107.426

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: PBE1PBE/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	-0.291
2	C	-0.341
3	C	-0.341
4	H	0.126
5	H	0.126
6	H	0.123
7	H	0.123
8	H	0.119
9	H	0.119
10	H	0.119
11	H	0.119

<r²>	63.328
(<r²>)^1/2	7.958

All results from a given calculation for C3H8 (Propane)

using model chemistry: PBE1PBE/6-311G**

States and conformations

All results from a given calculation for C₃H₈ (Propane)