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	hartrees
Energy at 0K	-119.174913
Energy at 298.15K	-119.183259
HF Energy	-119.174913
Nuclear repulsion energy	82.361870

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	3091	2977	76.66	97.07	0.58	0.73
2	A₁	3023	2912	18.51	278.48	0.00	0.01
3	A₁	3020	2909	42.63	91.10	0.23	0.38
4	A₁	1540	1483	5.28	6.92	0.75	0.86
5	A₁	1515	1460	0.03	27.28	0.74	0.85
6	A₁	1438	1385	2.59	1.20	0.46	0.63
7	A₁	1185	1141	1.16	2.05	0.42	0.60
8	A₁	876	844	0.82	10.04	0.24	0.38
9	A₁	357	344	0.04	0.42	0.20	0.33
10	A₂	3078	2965	0.00	10.26	0.75	0.86
11	A₂	1519	1463	0.00	25.97	0.75	0.86
12	A₂	1331	1282	0.00	8.63	0.75	0.86
13	A₂	910	877	0.00	0.01	0.75	0.86
14	A₂	222	214	0.00	0.03	0.75	0.86
15	B₁	3091	2978	141.19	32.34	0.75	0.86
16	B₁	3042	2930	4.00	177.42	0.75	0.86
17	B₁	1538	1482	14.38	0.00	0.75	0.86
18	B₁	1224	1179	0.11	0.02	0.75	0.86
19	B₁	745	718	3.03	0.24	0.75	0.86
20	B₁	271	261	0.00	0.01	0.75	0.86
21	B₂	3088	2974	41.22	64.69	0.75	0.86
22	B₂	3019	2908	46.49	1.36	0.75	0.86
23	B₂	1526	1470	2.14	0.56	0.75	0.86
24	B₂	1421	1368	3.53	1.86	0.75	0.86
25	B₂	1374	1323	3.68	0.01	0.75	0.86
26	B₂	1061	1022	0.74	6.07	0.75	0.86
27	B₂	931	897	1.86	0.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.588
C2	0.000	1.275	-0.260
C3	0.000	-1.275	-0.260
H4	0.877	0.000	1.246
H5	-0.877	0.000	1.246
H6	0.000	2.173	0.365
H7	0.000	-2.173	0.365
H8	0.883	1.319	-0.906
H9	-0.883	1.319	-0.906
H10	-0.883	-1.319	-0.906
H11	0.883	-1.319	-0.906

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5312	1.5312	1.0966	1.0966	2.1845	2.1845	2.1800	2.1800	2.1800	2.1800
C2	1.5312		2.5500	2.1597	2.1597	1.0942	3.5043	1.0952	1.0952	2.8155	2.8155
C3	1.5312	2.5500		2.1597	2.1597	3.5043	1.0942	2.8155	2.8155	1.0952	1.0952
H4	1.0966	2.1597	2.1597		1.7532	2.5036	2.5036	2.5248	3.0776	3.0776	2.5248
H5	1.0966	2.1597	2.1597	1.7532		2.5036	2.5036	3.0776	2.5248	2.5248	3.0776
H6	2.1845	1.0942	3.5043	2.5036	2.5036		4.3462	1.7677	1.7677	3.8199	3.8199
H7	2.1845	3.5043	1.0942	2.5036	2.5036	4.3462		3.8199	3.8199	1.7677	1.7677
H8	2.1800	1.0952	2.8155	2.5248	3.0776	1.7677	3.8199		1.7664	3.1751	2.6383
H9	2.1800	1.0952	2.8155	3.0776	2.5248	1.7677	3.8199	1.7664		2.6383	3.1751
H10	2.1800	2.8155	1.0952	3.0776	2.5248	3.8199	1.7677	3.1751	2.6383		1.7664
H11	2.1800	2.8155	1.0952	2.5248	3.0776	3.8199	1.7677	2.6383	3.1751	1.7664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.542	C1	C2	H8	111.116
C1	C2	H9	111.116	C1	C3	H7	111.542
C1	C3	H10	111.116	C1	C3	H11	111.116
C2	C1	C3	112.751	C2	C1	H4	109.432
C2	C1	H5	109.432	C3	C1	H4	109.432
C3	C1	H5	109.432	H4	C1	H5	106.146
H6	C2	H8	107.690	H6	C2	H9	107.690
H7	C3	H10	107.690	H7	C3	H11	107.690
H8	C2	H9	107.499	H10	C3	H11	107.499

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	-0.396
2	C	-0.601
3	C	-0.601
4	H	0.196
5	H	0.196
6	H	0.204
7	H	0.204
8	H	0.199
9	H	0.199
10	H	0.199
11	H	0.199

<r²>	63.776
(<r²>)^1/2	7.986

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)