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	hartrees
Energy at 0K	-119.163720
Energy at 298.15K	-119.172054
HF Energy	-119.163720
Nuclear repulsion energy	82.171994

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	3094	2993	64.00	98.29	0.54	0.70
2	A₁	3021	2922	29.86	180.63	0.09	0.16
3	A₁	3019	2920	28.75	321.12	0.00	0.00
4	A₁	1502	1453	3.29	0.62	0.75	0.86
5	A₁	1480	1432	0.07	13.77	0.74	0.85
6	A₁	1408	1362	1.77	0.03	0.71	0.83
7	A₁	1170	1132	0.65	2.90	0.16	0.27
8	A₁	878	849	0.67	12.66	0.14	0.24
9	A₁	358	346	0.04	0.57	0.32	0.48
10	A₂	3080	2980	0.00	10.49	0.75	0.86
11	A₂	1479	1431	0.00	10.59	0.75	0.86
12	A₂	1307	1264	0.00	2.64	0.75	0.86
13	A₂	895	866	0.00	0.19	0.75	0.86
14	A₂	218	211	0.00	0.01	0.75	0.86
15	B₁	3092	2991	122.27	24.78	0.75	0.86
16	B₁	3046	2947	2.85	159.47	0.75	0.86
17	B₁	1498	1449	10.61	0.09	0.75	0.86
18	B₁	1204	1164	0.01	0.34	0.75	0.86
19	B₁	737	713	2.18	0.04	0.75	0.86
20	B₁	268	259	0.00	0.02	0.75	0.86
21	B₂	3091	2990	38.01	57.70	0.75	0.86
22	B₂	3015	2917	43.85	0.53	0.75	0.86
23	B₂	1486	1437	1.26	0.24	0.75	0.86
24	B₂	1393	1347	2.88	0.00	0.75	0.86
25	B₂	1350	1306	3.79	0.52	0.75	0.86
26	B₂	1066	1031	0.63	5.26	0.75	0.86
27	B₂	917	887	1.11	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.587
C2	0.000	1.277	-0.260
C3	0.000	-1.277	-0.260
H4	0.882	0.000	1.247
H5	-0.882	0.000	1.247
H6	0.000	2.177	0.371
H7	0.000	-2.177	0.371
H8	0.889	1.320	-0.909
H9	-0.889	1.320	-0.909
H10	-0.889	-1.320	-0.909
H11	0.889	-1.320	-0.909

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5322	1.5322	1.1015	1.1015	2.1873	2.1873	2.1834	2.1834	2.1834	2.1834
C2	1.5322		2.5534	2.1632	2.1632	1.0995	3.5107	1.1007	1.1007	2.8197	2.8197
C3	1.5322	2.5534		2.1632	2.1632	3.5107	1.0995	2.8197	2.8197	1.1007	1.1007
H4	1.1015	2.1632	2.1632		1.7633	2.5064	2.5064	2.5276	3.0858	3.0858	2.5276
H5	1.1015	2.1632	2.1632	1.7633		2.5064	2.5064	3.0858	2.5276	2.5276	3.0858
H6	2.1873	1.0995	3.5107	2.5064	2.5064		4.3533	1.7783	1.7783	3.8278	3.8278
H7	2.1873	3.5107	1.0995	2.5064	2.5064	4.3533		3.8278	3.8278	1.7783	1.7783
H8	2.1834	1.1007	2.8197	2.5276	3.0858	1.7783	3.8278		1.7770	3.1818	2.6393
H9	2.1834	1.1007	2.8197	3.0858	2.5276	1.7783	3.8278	1.7770		2.6393	3.1818
H10	2.1834	2.8197	1.1007	3.0858	2.5276	3.8278	1.7783	3.1818	2.6393		1.7770
H11	2.1834	2.8197	1.1007	2.5276	3.0858	3.8278	1.7783	2.6393	3.1818	1.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.370	C1	C2	H8	110.986
C1	C2	H9	110.986	C1	C3	H7	111.370
C1	C3	H10	110.986	C1	C3	H11	110.986
C2	C1	C3	112.871	C2	C1	H4	109.354
C2	C1	H5	109.354	C3	C1	H4	109.354
C3	C1	H5	109.354	H4	C1	H5	106.343
H6	C2	H8	107.846	H6	C2	H9	107.846
H7	C3	H10	107.846	H7	C3	H11	107.846
H8	C2	H9	107.645	H10	C3	H11	107.645

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: TPSSh/aug-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	0.426
2	C	0.440
3	C	0.440
4	H	-0.218
5	H	-0.218
6	H	-0.165
7	H	-0.165
8	H	-0.135
9	H	-0.135
10	H	-0.135
11	H	-0.135

<r²>	64.014
(<r²>)^1/2	8.001

All results from a given calculation for C3H8 (Propane)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)