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	hartrees
Energy at 0K	-118.998771
Energy at 298.15K	-119.007062
HF Energy	-118.998771
Nuclear repulsion energy	82.176725

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	3038	3004	47.00	96.85	0.57	0.72
2	A₁	2963	2930	38.19	158.77	0.01	0.03
3	A₁	2958	2925	11.08	287.29	0.05	0.09
4	A₁	1465	1448	7.06	3.90	0.73	0.85
5	A₁	1443	1427	0.09	27.83	0.75	0.86
6	A₁	1374	1358	3.90	0.56	0.75	0.86
7	A₁	1141	1128	1.45	1.54	0.30	0.47
8	A₁	861	851	1.12	9.05	0.24	0.39
9	A₁	358	354	0.07	0.36	0.19	0.33
10	A₂	3025	2991	0.00	10.13	0.75	0.86
11	A₂	1442	1426	0.00	23.31	0.75	0.86
12	A₂	1277	1263	0.00	7.44	0.75	0.86
13	A₂	886	876	0.00	0.05	0.75	0.86
14	A₂	219	217	0.00	0.02	0.75	0.86
15	B₁	3034	3000	89.66	35.09	0.75	0.86
16	B₁	2984	2950	4.02	165.02	0.75	0.86
17	B₁	1460	1443	16.16	0.00	0.75	0.86
18	B₁	1173	1160	0.27	0.01	0.75	0.86
19	B₁	731	723	3.90	0.24	0.75	0.86
20	B₁	266	263	0.00	0.00	0.75	0.86
21	B₂	3035	3001	27.47	59.89	0.75	0.86
22	B₂	2960	2927	34.76	0.67	0.75	0.86
23	B₂	1449	1433	2.62	0.76	0.75	0.86
24	B₂	1356	1341	6.72	1.13	0.75	0.86
25	B₂	1321	1306	2.38	0.00	0.75	0.86
26	B₂	1045	1033	0.99	5.09	0.75	0.86
27	B₂	903	893	2.12	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.586
C2	0.000	1.276	-0.259
C3	0.000	-1.276	-0.259
H4	0.881	0.000	1.250
H5	-0.881	0.000	1.250
H6	0.000	2.180	0.368
H7	0.000	-2.180	0.368
H8	0.888	1.320	-0.910
H9	-0.888	1.320	-0.910
H10	-0.888	-1.320	-0.910
H11	0.888	-1.320	-0.910

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5305	1.5305	1.1030	1.1030	2.1906	2.1906	2.1840	2.1840	2.1840	2.1840
C2	1.5305		2.5513	2.1638	2.1638	1.1002	3.5117	1.1014	1.1014	2.8197	2.8197
C3	1.5305	2.5513		2.1638	2.1638	3.5117	1.1002	2.8197	2.8197	1.1014	1.1014
H4	1.1030	2.1638	2.1638		1.7611	2.5110	2.5110	2.5318	3.0882	3.0882	2.5318
H5	1.1030	2.1638	2.1638	1.7611		2.5110	2.5110	3.0882	2.5318	2.5318	3.0882
H6	2.1906	1.1002	3.5117	2.5110	2.5110		4.3593	1.7773	1.7773	3.8302	3.8302
H7	2.1906	3.5117	1.1002	2.5110	2.5110	4.3593		3.8302	3.8302	1.7773	1.7773
H8	2.1840	1.1014	2.8197	2.5318	3.0882	1.7773	3.8302		1.7754	3.1821	2.6408
H9	2.1840	1.1014	2.8197	3.0882	2.5318	1.7773	3.8302	1.7754		2.6408	3.1821
H10	2.1840	2.8197	1.1014	3.0882	2.5318	3.8302	1.7773	3.1821	2.6408		1.7754
H11	2.1840	2.8197	1.1014	2.5318	3.0882	3.8302	1.7773	2.6408	3.1821	1.7754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.710	C1	C2	H8	111.109
C1	C2	H9	111.109	C1	C3	H7	111.710
C1	C3	H10	111.109	C1	C3	H11	111.109
C2	C1	C3	112.922	C2	C1	H4	109.433
C2	C1	H5	109.433	C3	C1	H4	109.433
C3	C1	H5	109.433	H4	C1	H5	105.950
H6	C2	H8	107.655	H6	C2	H9	107.655
H7	C3	H10	107.655	H7	C3	H11	107.655
H8	C2	H9	107.403	H10	C3	H11	107.403

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: PBEPBE/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	-0.206
2	C	-0.363
3	C	-0.363
4	H	0.114
5	H	0.114
6	H	0.127
7	H	0.127
8	H	0.113
9	H	0.113
10	H	0.113
11	H	0.113

<r²>	64.093
(<r²>)^1/2	8.006

All results from a given calculation for C3H8 (Propane)

using model chemistry: PBEPBE/TZVP

States and conformations

All results from a given calculation for C₃H₈ (Propane)