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	hartrees
Energy at 0K	-119.180682
Energy at 298.15K	-119.189046
HF Energy	-119.180682
Nuclear repulsion energy	82.349782

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	3085	2983	60.04	96.31	0.57	0.73
2	A₁	3019	2919	31.76	195.93	0.00	0.01
3	A₁	3014	2914	20.06	189.44	0.10	0.17
4	A₁	1515	1465	5.77	3.18	0.75	0.86
5	A₁	1494	1444	0.01	28.26	0.74	0.85
6	A₁	1423	1376	3.08	0.88	0.54	0.70
7	A₁	1176	1137	1.33	1.75	0.38	0.55
8	A₁	871	842	0.86	9.79	0.23	0.38
9	A₁	368	355	0.08	0.41	0.19	0.32
10	A₂	3072	2970	0.00	10.09	0.75	0.86
11	A₂	1492	1443	0.00	23.66	0.75	0.86
12	A₂	1318	1275	0.00	7.27	0.75	0.86
13	A₂	913	883	0.00	0.04	0.75	0.86
14	A₂	221	214	0.00	0.02	0.75	0.86
15	B₁	3084	2982	112.13	34.51	0.75	0.86
16	B₁	3035	2934	4.35	171.25	0.75	0.86
17	B₁	1509	1459	14.24	0.00	0.75	0.86
18	B₁	1213	1173	0.20	0.00	0.75	0.86
19	B₁	753	728	3.34	0.20	0.75	0.86
20	B₁	271	262	0.00	0.00	0.75	0.86
21	B₂	3082	2980	32.96	64.34	0.75	0.86
22	B₂	3015	2915	36.95	1.02	0.75	0.86
23	B₂	1499	1450	2.31	0.60	0.75	0.86
24	B₂	1406	1359	5.13	1.43	0.75	0.86
25	B₂	1368	1323	2.66	0.00	0.75	0.86
26	B₂	1057	1022	0.94	5.72	0.75	0.86
27	B₂	933	902	1.88	0.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.586
C2	0.000	1.277	-0.260
C3	0.000	-1.277	-0.260
H4	0.876	0.000	1.245
H5	-0.876	0.000	1.245
H6	0.000	2.173	0.367
H7	0.000	-2.173	0.367
H8	0.883	1.323	-0.905
H9	-0.883	1.323	-0.905
H10	-0.883	-1.323	-0.905
H11	0.883	-1.323	-0.905

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5315	1.5315	1.0959	1.0959	2.1844	2.1844	2.1798	2.1798	2.1798	2.1798
C2	1.5315		2.5543	2.1588	2.1588	1.0935	3.5070	1.0947	1.0947	2.8205	2.8205
C3	1.5315	2.5543		2.1588	2.1588	3.5070	1.0935	2.8205	2.8205	1.0947	1.0947
H4	1.0959	2.1588	2.1588		1.7511	2.5022	2.5022	2.5243	3.0763	3.0763	2.5243
H5	1.0959	2.1588	2.1588	1.7511		2.5022	2.5022	3.0763	2.5243	2.5243	3.0763
H6	2.1844	1.0935	3.5070	2.5022	2.5022		4.3469	1.7668	1.7668	3.8237	3.8237
H7	2.1844	3.5070	1.0935	2.5022	2.5022	4.3469		3.8237	3.8237	1.7668	1.7668
H8	2.1798	1.0947	2.8205	2.5243	3.0763	1.7668	3.8237		1.7656	3.1804	2.6453
H9	2.1798	1.0947	2.8205	3.0763	2.5243	1.7668	3.8237	1.7656		2.6453	3.1804
H10	2.1798	2.8205	1.0947	3.0763	2.5243	3.8237	1.7668	3.1804	2.6453		1.7656
H11	2.1798	2.8205	1.0947	2.5243	3.0763	3.8237	1.7668	2.6453	3.1804	1.7656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.549	C1	C2	H8	111.113
C1	C2	H9	111.113	C1	C3	H7	111.549
C1	C3	H10	111.113	C1	C3	H11	111.113
C2	C1	C3	113.006	C2	C1	H4	109.384
C2	C1	H5	109.384	C3	C1	H4	109.384
C3	C1	H5	109.384	H4	C1	H5	106.061
H6	C2	H8	107.691	H6	C2	H9	107.691
H7	C3	H10	107.691	H7	C3	H11	107.691
H8	C2	H9	107.497	H10	C3	H11	107.497

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: B3LYP/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	-0.238
2	C	-0.296
3	C	-0.296
4	H	0.106
5	H	0.106
6	H	0.106
7	H	0.106
8	H	0.102
9	H	0.102
10	H	0.102
11	H	0.102

<r²>	63.948
(<r²>)^1/2	7.997

All results from a given calculation for C3H8 (Propane)

using model chemistry: B3LYP/6-311G**

States and conformations

All results from a given calculation for C₃H₈ (Propane)