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	hartrees
Energy at 0K	-119.047068
Energy at 298.15K	-119.055356
HF Energy	-119.047068
Nuclear repulsion energy	81.504139

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	3013	3018	55.06	104.55	0.58	0.73
2	A₁	2943	2948	21.49	270.29	0.00	0.00
3	A₁	2934	2939	33.17	125.58	0.15	0.25
4	A₁	1447	1449	2.13	5.22	0.73	0.85
5	A₁	1422	1424	0.14	36.44	0.75	0.86
6	A₁	1367	1369	0.41	2.02	0.65	0.79
7	A₁	1133	1135	1.03	1.70	0.33	0.49
8	A₁	850	851	0.73	9.82	0.26	0.41
9	A₁	357	357	0.11	0.30	0.24	0.39
10	A₂	3000	3005	0.00	10.44	0.75	0.86
11	A₂	1421	1423	0.00	32.51	0.75	0.86
12	A₂	1271	1273	0.00	7.78	0.75	0.86
13	A₂	882	883	0.00	0.10	0.75	0.86
14	A₂	222	223	0.00	0.00	0.75	0.86
15	B₁	3010	3015	103.39	45.73	0.75	0.86
16	B₁	2956	2961	8.06	172.11	0.75	0.86
17	B₁	1439	1442	8.58	0.07	0.75	0.86
18	B₁	1165	1167	0.24	0.35	0.75	0.86
19	B₁	736	738	3.19	0.11	0.75	0.86
20	B₁	272	272	0.00	0.00	0.75	0.86
21	B₂	3010	3015	31.21	68.31	0.75	0.86
22	B₂	2940	2944	38.41	0.86	0.75	0.86
23	B₂	1431	1433	0.95	0.92	0.75	0.86
24	B₂	1349	1351	1.27	3.78	0.75	0.86
25	B₂	1316	1318	9.39	0.07	0.75	0.86
26	B₂	1032	1033	0.76	5.89	0.75	0.86
27	B₂	901	903	1.19	0.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.589
C2	0.000	1.286	-0.261
C3	0.000	-1.286	-0.261
H4	0.888	0.000	1.260
H5	-0.888	0.000	1.260
H6	0.000	2.197	0.374
H7	0.000	-2.197	0.374
H8	0.895	1.335	-0.918
H9	-0.895	1.335	-0.918
H10	-0.895	-1.335	-0.918
H11	0.895	-1.335	-0.918

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5420	1.5420	1.1126	1.1126	2.2072	2.2072	2.2032	2.2032	2.2032	2.2032
C2	1.5420		2.5729	2.1807	2.1807	1.1096	3.5405	1.1111	1.1111	2.8469	2.8469
C3	1.5420	2.5729		2.1807	2.1807	3.5405	1.1096	2.8469	2.8469	1.1111	1.1111
H4	1.1126	2.1807	2.1807		1.7760	2.5296	2.5296	2.5539	3.1147	3.1147	2.5539
H5	1.1126	2.1807	2.1807	1.7760		2.5296	2.5296	3.1147	2.5539	2.5539	3.1147
H6	2.2072	1.1096	3.5405	2.5296	2.5296		4.3934	1.7918	1.7918	3.8655	3.8655
H7	2.2072	3.5405	1.1096	2.5296	2.5296	4.3934		3.8655	3.8655	1.7918	1.7918
H8	2.2032	1.1111	2.8469	2.5539	3.1147	1.7918	3.8655		1.7898	3.2147	2.6704
H9	2.2032	1.1111	2.8469	3.1147	2.5539	1.7918	3.8655	1.7898		2.6704	3.2147
H10	2.2032	2.8469	1.1111	3.1147	2.5539	3.8655	1.7918	3.2147	2.6704		1.7898
H11	2.2032	2.8469	1.1111	2.5539	3.1147	3.8655	1.7918	2.6704	3.2147	1.7898

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.660	C1	C2	H8	111.251
C1	C2	H9	111.251	C1	C3	H7	111.660
C1	C3	H10	111.251	C1	C3	H11	111.251
C2	C1	C3	113.084	C2	C1	H4	109.400
C2	C1	H5	109.400	C3	C1	H4	109.400
C3	C1	H5	109.400	H4	C1	H5	105.903
H6	C2	H8	107.579	H6	C2	H9	107.579
H7	C3	H10	107.579	H7	C3	H11	107.579
H8	C2	H9	107.309	H10	C3	H11	107.309

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: BLYP/cc-pVDZ

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	-0.025
2	C	0.010
3	C	0.010
4	H	-0.006
5	H	-0.006
6	H	-0.001
7	H	-0.001
8	H	0.004
9	H	0.004
10	H	0.004
11	H	0.004

<r²>	64.868
(<r²>)^1/2	8.054

All results from a given calculation for C3H8 (Propane)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)