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	hartrees
Energy at 0K	-119.145304
Energy at 298.15K	-119.153681
HF Energy	-119.145304
Nuclear repulsion energy	82.649262

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	3124	2989	52.19	92.61	0.59	0.74
2	A₁	3046	2914	43.41	100.29	0.03	0.06
3	A₁	3045	2913	7.18	281.18	0.05	0.09
4	A₁	1515	1449	6.72	3.87	0.75	0.86
5	A₁	1494	1429	0.00	26.46	0.74	0.85
6	A₁	1422	1360	3.97	0.90	0.48	0.65
7	A₁	1181	1130	1.52	1.66	0.34	0.51
8	A₁	890	852	1.14	9.35	0.23	0.37
9	A₁	366	350	0.10	0.36	0.20	0.33
10	A₂	3111	2976	0.00	9.75	0.75	0.86
11	A₂	1492	1427	0.00	23.20	0.75	0.86
12	A₂	1321	1264	0.00	6.91	0.75	0.86
13	A₂	912	873	0.00	0.03	0.75	0.86
14	A₂	224	214	0.00	0.02	0.75	0.86
15	B₁	3121	2986	99.60	34.02	0.75	0.86
16	B₁	3072	2939	4.04	163.75	0.75	0.86
17	B₁	1510	1444	15.80	0.00	0.75	0.86
18	B₁	1213	1161	0.36	0.00	0.75	0.86
19	B₁	752	720	4.10	0.19	0.75	0.86
20	B₁	274	262	0.01	0.00	0.75	0.86
21	B₂	3121	2986	29.30	60.69	0.75	0.86
22	B₂	3043	2911	36.12	0.99	0.75	0.86
23	B₂	1500	1435	2.40	0.57	0.75	0.86
24	B₂	1409	1348	7.42	1.25	0.75	0.86
25	B₂	1368	1308	1.10	0.06	0.75	0.86
26	B₂	1082	1035	0.65	5.46	0.75	0.86
27	B₂	933	893	2.54	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.584
C2	0.000	1.269	-0.258
C3	0.000	-1.269	-0.258
H4	0.874	0.000	1.243
H5	-0.874	0.000	1.243
H6	0.000	2.166	0.365
H7	0.000	-2.166	0.365
H8	0.882	1.314	-0.904
H9	-0.882	1.314	-0.904
H10	-0.882	-1.314	-0.904
H11	0.882	-1.314	-0.904

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5233	1.5233	1.0950	1.0950	2.1774	2.1774	2.1717	2.1717	2.1717	2.1717
C2	1.5233		2.5389	2.1516	2.1516	1.0924	3.4920	1.0937	1.0937	2.8048	2.8048
C3	1.5233	2.5389		2.1516	2.1516	3.4920	1.0924	2.8048	2.8048	1.0937	1.0937
H4	1.0950	2.1516	2.1516		1.7490	2.4956	2.4956	2.5167	3.0689	3.0689	2.5167
H5	1.0950	2.1516	2.1516	1.7490		2.4956	2.4956	3.0689	2.5167	2.5167	3.0689
H6	2.1774	1.0924	3.4920	2.4956	2.4956		4.3329	1.7650	1.7650	3.8079	3.8079
H7	2.1774	3.4920	1.0924	2.4956	2.4956	4.3329		3.8079	3.8079	1.7650	1.7650
H8	2.1717	1.0937	2.8048	2.5167	3.0689	1.7650	3.8079		1.7634	3.1644	2.6275
H9	2.1717	1.0937	2.8048	3.0689	2.5167	1.7650	3.8079	1.7634		2.6275	3.1644
H10	2.1717	2.8048	1.0937	3.0689	2.5167	3.8079	1.7650	3.1644	2.6275		1.7634
H11	2.1717	2.8048	1.0937	2.5167	3.0689	3.8079	1.7650	2.6275	3.1644	1.7634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.637	C1	C2	H8	111.101
C1	C2	H9	111.101	C1	C3	H7	111.637
C1	C3	H10	111.101	C1	C3	H11	111.101
C2	C1	C3	112.887	C2	C1	H4	109.431
C2	C1	H5	109.431	C3	C1	H4	109.431
C3	C1	H5	109.431	H4	C1	H5	105.998
H6	C2	H8	107.679	H6	C2	H9	107.679
H7	C3	H10	107.679	H7	C3	H11	107.679
H8	C2	H9	107.451	H10	C3	H11	107.451

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: mPW1PW91/6-311G**

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	-0.285
2	C	-0.335
3	C	-0.335
4	H	0.123
5	H	0.123
6	H	0.121
7	H	0.121
8	H	0.117
9	H	0.117
10	H	0.117
11	H	0.117

<r²>	63.308
(<r²>)^1/2	7.957

All results from a given calculation for C3H8 (Propane)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for C₃H₈ (Propane)