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	hartrees
Energy at 0K	-119.185077
Energy at 298.15K	-119.193421
HF Energy	-119.185077
Nuclear repulsion energy	82.348960

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	3090	3090	66.88	98.96	0.57	0.73
2	A₁	3019	3019	26.48	249.41	0.00	0.00
3	A₁	3017	3017	29.93	143.86	0.13	0.24
4	A₁	1525	1525	4.16	4.93	0.75	0.86
5	A₁	1503	1503	0.00	26.98	0.74	0.85
6	A₁	1427	1427	2.17	0.91	0.57	0.72
7	A₁	1178	1178	1.09	1.91	0.38	0.55
8	A₁	873	873	0.78	10.35	0.22	0.36
9	A₁	355	355	0.05	0.39	0.21	0.35
10	A₂	3077	3077	0.00	10.12	0.75	0.86
11	A₂	1504	1504	0.00	24.15	0.75	0.86
12	A₂	1320	1320	0.00	7.69	0.75	0.86
13	A₂	906	906	0.00	0.03	0.75	0.86
14	A₂	222	222	0.00	0.02	0.75	0.86
15	B₁	3088	3088	125.49	32.42	0.75	0.86
16	B₁	3040	3040	3.90	174.84	0.75	0.86
17	B₁	1521	1521	12.23	0.00	0.75	0.86
18	B₁	1216	1216	0.12	0.00	0.75	0.86
19	B₁	745	745	2.89	0.19	0.75	0.86
20	B₁	267	267	0.00	0.00	0.75	0.86
21	B₂	3086	3086	37.20	64.41	0.75	0.86
22	B₂	3016	3016	41.53	1.14	0.75	0.86
23	B₂	1511	1511	1.74	0.57	0.75	0.86
24	B₂	1409	1409	2.92	1.45	0.75	0.86
25	B₂	1367	1367	4.08	0.00	0.75	0.86
26	B₂	1059	1059	0.76	5.85	0.75	0.86
27	B₂	927	927	1.71	0.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.588
C2	0.000	1.276	-0.260
C3	0.000	-1.276	-0.260
H4	0.877	0.000	1.246
H5	-0.877	0.000	1.246
H6	0.000	2.173	0.366
H7	0.000	-2.173	0.366
H8	0.884	1.317	-0.906
H9	-0.884	1.317	-0.906
H10	-0.884	-1.317	-0.906
H11	0.884	-1.317	-0.906

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5320	1.5320	1.0964	1.0964	2.1843	2.1843	2.1790	2.1790	2.1790	2.1790
C2	1.5320		2.5513	2.1598	2.1598	1.0942	3.5050	1.0953	1.0953	2.8145	2.8145
C3	1.5320	2.5513		2.1598	2.1598	3.5050	1.0942	2.8145	2.8145	1.0953	1.0953
H4	1.0964	2.1598	2.1598		1.7545	2.5031	2.5031	2.5227	3.0767	3.0767	2.5227
H5	1.0964	2.1598	2.1598	1.7545		2.5031	2.5031	3.0767	2.5227	2.5227	3.0767
H6	2.1843	1.0942	3.5050	2.5031	2.5031		4.3460	1.7693	1.7693	3.8184	3.8184
H7	2.1843	3.5050	1.0942	2.5031	2.5031	4.3460		3.8184	3.8184	1.7693	1.7693
H8	2.1790	1.0953	2.8145	2.5227	3.0767	1.7693	3.8184		1.7679	3.1728	2.6346
H9	2.1790	1.0953	2.8145	3.0767	2.5227	1.7693	3.8184	1.7679		2.6346	3.1728
H10	2.1790	2.8145	1.0953	3.0767	2.5227	3.8184	1.7693	3.1728	2.6346		1.7679
H11	2.1790	2.8145	1.0953	2.5227	3.0767	3.8184	1.7693	2.6346	3.1728	1.7679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.471	C1	C2	H8	110.978
C1	C2	H9	110.978	C1	C3	H7	111.471
C1	C3	H10	110.978	C1	C3	H11	110.978
C2	C1	C3	112.751	C2	C1	H4	109.400
C2	C1	H5	109.400	C3	C1	H4	109.400
C3	C1	H5	109.400	H4	C1	H5	106.284
H6	C2	H8	107.819	H6	C2	H9	107.819
H7	C3	H10	107.819	H7	C3	H11	107.819
H8	C2	H9	107.610	H10	C3	H11	107.610

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: TPSSh/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	-0.249
2	C	-0.302
3	C	-0.302
4	H	0.109
5	H	0.109
6	H	0.108
7	H	0.108
8	H	0.104
9	H	0.104
10	H	0.104
11	H	0.104

<r²>	63.735
(<r²>)^1/2	7.983

All results from a given calculation for C3H8 (Propane)

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

States and conformations

All results from a given calculation for C₃H₈ (Propane)