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	hartrees
Energy at 0K	-119.123408
Energy at 298.15K	-119.131772
HF Energy	-119.123408
Nuclear repulsion energy	82.472671

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	3135	3004	48.47	89.98	0.56	0.72
2	A₁	3053	2926	33.61	125.80	0.11	0.20
3	A₁	3049	2922	18.13	362.29	0.00	0.00
4	A₁	1490	1428	5.60	0.31	0.75	0.86
5	A₁	1470	1409	0.07	12.82	0.75	0.85
6	A₁	1402	1343	3.43	0.02	0.72	0.84
7	A₁	1173	1124	1.03	2.89	0.15	0.26
8	A₁	895	858	1.02	11.22	0.14	0.24
9	A₁	368	353	0.09	0.52	0.32	0.48
10	A₂	3121	2991	0.00	10.02	0.75	0.86
11	A₂	1466	1405	0.00	9.82	0.75	0.86
12	A₂	1307	1253	0.00	2.34	0.75	0.86
13	A₂	901	863	0.00	0.18	0.75	0.86
14	A₂	219	210	0.00	0.01	0.75	0.86
15	B₁	3131	3000	93.99	26.65	0.75	0.86
16	B₁	3085	2957	3.22	146.97	0.75	0.86
17	B₁	1485	1423	14.04	0.08	0.75	0.86
18	B₁	1201	1151	0.16	0.34	0.75	0.86
19	B₁	743	712	3.36	0.04	0.75	0.86
20	B₁	273	262	0.00	0.02	0.75	0.86
21	B₂	3132	3002	28.80	53.92	0.75	0.86
22	B₂	3046	2919	37.81	0.50	0.75	0.86
23	B₂	1473	1412	1.72	0.19	0.75	0.86
24	B₂	1393	1335	7.13	0.03	0.75	0.86
25	B₂	1349	1293	0.84	0.49	0.75	0.86
26	B₂	1089	1043	0.52	4.51	0.75	0.86
27	B₂	922	884	1.83	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.583
C2	0.000	1.271	-0.258
C3	0.000	-1.271	-0.258
H4	0.879	0.000	1.244
H5	-0.879	0.000	1.244
H6	0.000	2.170	0.371
H7	0.000	-2.170	0.371
H8	0.886	1.316	-0.907
H9	-0.886	1.316	-0.907
H10	-0.886	-1.316	-0.907
H11	0.886	-1.316	-0.907

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5238	1.5238	1.0998	1.0998	2.1804	2.1804	2.1761	2.1761	2.1761	2.1761
C2	1.5238		2.5415	2.1550	2.1550	1.0975	3.4978	1.0988	1.0988	2.8104	2.8104
C3	1.5238	2.5415		2.1550	2.1550	3.4978	1.0975	2.8104	2.8104	1.0988	1.0988
H4	1.0998	2.1550	2.1550		1.7572	2.4988	2.4988	2.5216	3.0777	3.0777	2.5216
H5	1.0998	2.1550	2.1550	1.7572		2.4988	2.4988	3.0777	2.5216	2.5216	3.0777
H6	2.1804	1.0975	3.4978	2.4988	2.4988		4.3401	1.7735	1.7735	3.8173	3.8173
H7	2.1804	3.4978	1.0975	2.4988	2.4988	4.3401		3.8173	3.8173	1.7735	1.7735
H8	2.1761	1.0988	2.8104	2.5216	3.0777	1.7735	3.8173		1.7720	3.1735	2.6327
H9	2.1761	1.0988	2.8104	3.0777	2.5216	1.7735	3.8173	1.7720		2.6327	3.1735
H10	2.1761	2.8104	1.0988	3.0777	2.5216	3.8173	1.7735	3.1735	2.6327		1.7720
H11	2.1761	2.8104	1.0988	2.5216	3.0777	3.8173	1.7735	2.6327	3.1735	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.535	C1	C2	H8	111.111
C1	C2	H9	111.111	C1	C3	H7	111.535
C1	C3	H10	111.111	C1	C3	H11	111.111
C2	C1	C3	113.011	C2	C1	H4	109.387
C2	C1	H5	109.387	C3	C1	H4	109.387
C3	C1	H5	109.387	H4	C1	H5	106.042
H6	C2	H8	107.707	H6	C2	H9	107.707
H7	C3	H10	107.707	H7	C3	H11	107.707
H8	C2	H9	107.483	H10	C3	H11	107.483

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: mPW1PW91/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	0.374
2	C	0.423
3	C	0.423
4	H	-0.208
5	H	-0.208
6	H	-0.151
7	H	-0.151
8	H	-0.126
9	H	-0.126
10	H	-0.126
11	H	-0.126

<r²>	63.562
(<r²>)^1/2	7.973

All results from a given calculation for C3H8 (Propane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)