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	hartrees
Energy at 0K	-119.100287
Energy at 298.15K	-119.108670
HF Energy	-119.100287
Nuclear repulsion energy	82.642639

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	3136	3136	38.61	90.82	0.57	0.73
2	A₁	3062	3062	40.32	28.89	0.61	0.76
3	A₁	3056	3056	3.01	336.13	0.01	0.02
4	A₁	1518	1518	7.14	3.23	0.74	0.85
5	A₁	1498	1498	0.00	25.18	0.74	0.85
6	A₁	1424	1424	5.04	0.91	0.21	0.35
7	A₁	1182	1182	1.41	1.98	0.33	0.49
8	A₁	892	892	1.14	10.67	0.22	0.36
9	A₁	372	372	0.09	0.41	0.20	0.33
10	A₂	3121	3121	0.00	8.01	0.75	0.86
11	A₂	1496	1496	0.00	21.46	0.75	0.86
12	A₂	1319	1319	0.00	6.88	0.75	0.86
13	A₂	914	914	0.00	0.04	0.75	0.86
14	A₂	217	217	0.00	0.02	0.75	0.86
15	B₁	3132	3132	79.93	27.28	0.75	0.86
16	B₁	3089	3089	2.14	158.26	0.75	0.86
17	B₁	1514	1514	16.98	0.00	0.75	0.86
18	B₁	1215	1215	0.34	0.03	0.75	0.86
19	B₁	754	754	3.64	0.18	0.75	0.86
20	B₁	279	279	0.00	0.01	0.75	0.86
21	B₂	3134	3134	24.85	55.62	0.75	0.86
22	B₂	3055	3055	27.92	1.15	0.75	0.86
23	B₂	1503	1503	2.78	0.28	0.75	0.86
24	B₂	1411	1411	7.59	0.73	0.75	0.86
25	B₂	1366	1366	0.78	0.09	0.75	0.86
26	B₂	1079	1079	0.60	6.27	0.75	0.86
27	B₂	935	935	2.82	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.592
C2	0.000	1.266	-0.261
C3	0.000	-1.266	-0.261
H4	0.876	0.000	1.247
H5	-0.876	0.000	1.247
H6	0.000	2.168	0.354
H7	0.000	-2.168	0.354
H8	0.882	1.299	-0.906
H9	-0.882	1.299	-0.906
H10	-0.882	-1.299	-0.906
H11	0.882	-1.299	-0.906

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5270	1.5270	1.0939	1.0939	2.1810	2.1810	2.1704	2.1704	2.1704	2.1704
C2	1.5270		2.5328	2.1556	2.1556	1.0917	3.4892	1.0932	1.0932	2.7888	2.7888
C3	1.5270	2.5328		2.1556	2.1556	3.4892	1.0917	2.7888	2.7888	1.0932	1.0932
H4	1.0939	2.1556	2.1556		1.7518	2.5030	2.5030	2.5150	3.0685	3.0685	2.5150
H5	1.0939	2.1556	2.1556	1.7518		2.5030	2.5030	3.0685	2.5150	2.5150	3.0685
H6	2.1810	1.0917	3.4892	2.5030	2.5030		4.3361	1.7667	1.7667	3.7934	3.7934
H7	2.1810	3.4892	1.0917	2.5030	2.5030	4.3361		3.7934	3.7934	1.7667	1.7667
H8	2.1704	1.0932	2.7888	2.5150	3.0685	1.7667	3.7934		1.7644	3.1411	2.5988
H9	2.1704	1.0932	2.7888	3.0685	2.5150	1.7667	3.7934	1.7644		2.5988	3.1411
H10	2.1704	2.7888	1.0932	3.0685	2.5150	3.7934	1.7667	3.1411	2.5988		1.7644
H11	2.1704	2.7888	1.0932	2.5150	3.0685	3.7934	1.7667	2.5988	3.1411	1.7644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.714	C1	C2	H8	110.767
C1	C2	H9	110.767	C1	C3	H7	111.714
C1	C3	H10	110.767	C1	C3	H11	110.767
C2	C1	C3	112.067	C2	C1	H4	109.554
C2	C1	H5	109.554	C3	C1	H4	109.554
C3	C1	H5	109.554	H4	C1	H5	106.396
H6	C2	H8	107.917	H6	C2	H9	107.917
H7	C3	H10	107.917	H7	C3	H11	107.917
H8	C2	H9	107.599	H10	C3	H11	107.599

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: M06-2X/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	-0.318
2	C	-0.386
3	C	-0.386
4	H	0.141
5	H	0.141
6	H	0.138
7	H	0.138
8	H	0.133
9	H	0.133
10	H	0.133
11	H	0.133

<r²>	63.318
(<r²>)^1/2	7.957

All results from a given calculation for C3H8 (Propane)

using model chemistry: M06-2X/6-311G**

States and conformations

All results from a given calculation for C₃H₈ (Propane)