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	hartrees
Energy at 0K	-118.304664
Energy at 298.15K	-118.313209
HF Energy	-118.304664
Nuclear repulsion energy	82.816173

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	3221	2926	85.83	89.54	0.53	0.70
2	A₁	3162	2873	0.24	376.28	0.04	0.07
3	A₁	3156	2867	56.81	42.77	0.20	0.34
4	A₁	1632	1483	4.29	0.63	0.69	0.81
5	A₁	1611	1464	0.32	28.44	0.74	0.85
6	A₁	1545	1404	2.21	0.46	0.16	0.27
7	A₁	1273	1157	1.03	2.92	0.28	0.44
8	A₁	920	836	0.38	14.89	0.21	0.34
9	A₁	392	356	0.00	0.43	0.12	0.21
10	A₂	3207	2914	0.00	8.32	0.75	0.86
11	A₂	1607	1461	0.00	21.80	0.75	0.86
12	A₂	1422	1292	0.00	7.92	0.75	0.86
13	A₂	978	889	0.00	0.00	0.75	0.86
14	A₂	231	210	0.00	0.01	0.75	0.86
15	B₁	3224	2929	152.68	25.80	0.75	0.86
16	B₁	3176	2886	2.84	176.28	0.75	0.86
17	B₁	1625	1476	12.11	0.00	0.75	0.86
18	B₁	1318	1198	0.01	0.03	0.75	0.86
19	B₁	805	731	1.59	0.23	0.75	0.86
20	B₁	291	265	0.00	0.00	0.75	0.86
21	B₂	3216	2922	44.93	62.32	0.75	0.86
22	B₂	3154	2865	44.37	2.66	0.75	0.86
23	B₂	1615	1468	1.34	0.22	0.75	0.86
24	B₂	1536	1395	4.15	0.02	0.75	0.86
25	B₂	1485	1349	2.83	0.18	0.75	0.86
26	B₂	1116	1014	0.64	8.50	0.75	0.86
27	B₂	1005	913	0.71	0.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.584
C2	0.000	1.272	-0.259
C3	0.000	-1.272	-0.259
H4	0.870	0.000	1.235
H5	-0.870	0.000	1.235
H6	0.000	2.159	0.365
H7	0.000	-2.159	0.365
H8	0.877	1.316	-0.899
H9	-0.877	1.316	-0.899
H10	-0.877	-1.316	-0.899
H11	0.877	-1.316	-0.899

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5261	1.5261	1.0865	1.0865	2.1703	2.1703	2.1677	2.1677	2.1677	2.1677
C2	1.5261		2.5436	2.1467	2.1467	1.0850	3.4873	1.0859	1.0859	2.8060	2.8060
C3	1.5261	2.5436		2.1467	2.1467	3.4873	1.0850	2.8060	2.8060	1.0859	1.0859
H4	1.0865	2.1467	2.1467		1.7393	2.4852	2.4852	2.5072	3.0554	3.0554	2.5072
H5	1.0865	2.1467	2.1467	1.7393		2.4852	2.4852	3.0554	2.5072	2.5072	3.0554
H6	2.1703	1.0850	3.4873	2.4852	2.4852		4.3183	1.7539	1.7539	3.8002	3.8002
H7	2.1703	3.4873	1.0850	2.4852	2.4852	4.3183		3.8002	3.8002	1.7539	1.7539
H8	2.1677	1.0859	2.8060	2.5072	3.0554	1.7539	3.8002		1.7533	3.1625	2.6320
H9	2.1677	1.0859	2.8060	3.0554	2.5072	1.7539	3.8002	1.7533		2.6320	3.1625
H10	2.1677	2.8060	1.0859	3.0554	2.5072	3.8002	1.7539	3.1625	2.6320		1.7533
H11	2.1677	2.8060	1.0859	2.5072	3.0554	3.8002	1.7539	2.6320	3.1625	1.7533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.315	C1	C2	H8	111.056
C1	C2	H9	111.056	C1	C3	H7	111.315
C1	C3	H10	111.056	C1	C3	H11	111.056
C2	C1	C3	112.893	C2	C1	H4	109.349
C2	C1	H5	109.349	C3	C1	H4	109.349
C3	C1	H5	109.349	H4	C1	H5	106.340
H6	C2	H8	107.790	H6	C2	H9	107.790
H7	C3	H10	107.790	H7	C3	H11	107.790
H8	C2	H9	107.669	H10	C3	H11	107.669

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: HF/TZVP

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	-0.064
2	C	-0.249
3	C	-0.249
4	H	0.059
5	H	0.059
6	H	0.084
7	H	0.084
8	H	0.069
9	H	0.069
10	H	0.069
11	H	0.069

<r²>	63.382
(<r²>)^1/2	7.961

All results from a given calculation for C3H8 (Propane)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for C₃H₈ (Propane)