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	hartrees
Energy at 0K	-118.967273
Energy at 298.15K	-118.975693
HF Energy	-118.967273
Nuclear repulsion energy	82.409979

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	3148	3011	51.97	85.81	0.61	0.76
2	A₁	3056	2924	11.27	263.21	0.01	0.01
3	A₁	3054	2921	40.67	61.39	0.27	0.43
4	A₁	1558	1490	8.60	8.47	0.73	0.85
5	A₁	1541	1474	0.07	46.95	0.75	0.86
6	A₁	1467	1404	5.31	2.70	0.70	0.82
7	A₁	1213	1160	2.45	4.17	0.54	0.70
8	A₁	904	865	1.41	10.76	0.28	0.44
9	A₁	379	362	0.27	0.24	0.10	0.18
10	A₂	3134	2998	0.00	6.59	0.75	0.86
11	A₂	1536	1470	0.00	42.95	0.75	0.86
12	A₂	1344	1286	0.00	15.04	0.75	0.86
13	A₂	944	903	0.00	0.02	0.75	0.86
14	A₂	223	213	0.00	0.00	0.75	0.86
15	B₁	3146	3009	100.26	36.68	0.75	0.86
16	B₁	3089	2955	5.88	149.02	0.75	0.86
17	B₁	1553	1485	18.22	0.08	0.75	0.86
18	B₁	1250	1196	0.79	0.76	0.75	0.86
19	B₁	778	744	6.45	0.19	0.75	0.86
20	B₁	273	261	0.00	0.01	0.75	0.86
21	B₂	3145	3008	29.84	55.99	0.75	0.86
22	B₂	3054	2921	37.76	2.04	0.75	0.86
23	B₂	1542	1475	4.20	0.38	0.75	0.86
24	B₂	1449	1387	8.73	4.96	0.75	0.86
25	B₂	1405	1344	2.70	1.39	0.75	0.86
26	B₂	1106	1058	1.07	6.14	0.75	0.86
27	B₂	963	921	4.56	0.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.588
C2	0.000	1.272	-0.260
C3	0.000	-1.272	-0.260
H4	0.878	0.000	1.248
H5	-0.878	0.000	1.248
H6	0.000	2.173	0.363
H7	0.000	-2.173	0.363
H8	0.885	1.311	-0.907
H9	-0.885	1.311	-0.907
H10	-0.885	-1.311	-0.907
H11	0.885	-1.311	-0.907

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5289	1.5289	1.0986	1.0986	2.1846	2.1846	2.1767	2.1767	2.1767	2.1767
C2	1.5289		2.5436	2.1598	2.1598	1.0955	3.5006	1.0967	1.0967	2.8058	2.8058
C3	1.5289	2.5436		2.1598	2.1598	3.5006	1.0955	2.8058	2.8058	1.0967	1.0967
H4	1.0986	2.1598	2.1598		1.7563	2.5054	2.5054	2.5230	3.0779	3.0779	2.5230
H5	1.0986	2.1598	2.1598	1.7563		2.5054	2.5054	3.0779	2.5230	2.5230	3.0779
H6	2.1846	1.0955	3.5006	2.5054	2.5054		4.3458	1.7715	1.7715	3.8123	3.8123
H7	2.1846	3.5006	1.0955	2.5054	2.5054	4.3458		3.8123	3.8123	1.7715	1.7715
H8	2.1767	1.0967	2.8058	2.5230	3.0779	1.7715	3.8123		1.7695	3.1634	2.6222
H9	2.1767	1.0967	2.8058	3.0779	2.5230	1.7715	3.8123	1.7695		2.6222	3.1634
H10	2.1767	2.8058	1.0967	3.0779	2.5230	3.8123	1.7715	3.1634	2.6222		1.7695
H11	2.1767	2.8058	1.0967	2.5230	3.0779	3.8123	1.7715	2.6222	3.1634	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.631	C1	C2	H8	110.927
C1	C2	H9	110.927	C1	C3	H7	111.631
C1	C3	H10	110.927	C1	C3	H11	110.927
C2	C1	C3	112.577	C2	C1	H4	109.480
C2	C1	H5	109.480	C3	C1	H4	109.480
C3	C1	H5	109.480	H4	C1	H5	106.137
H6	C2	H8	107.817	H6	C2	H9	107.817
H7	C3	H10	107.817	H7	C3	H11	107.817
H8	C2	H9	107.551	H10	C3	H11	107.551

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: HSEh1PBE/6-31G

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	-0.309
2	C	-0.478
3	C	-0.478
4	H	0.158
5	H	0.158
6	H	0.159
7	H	0.159
8	H	0.158
9	H	0.158
10	H	0.158
11	H	0.158

<r²>	63.409
(<r²>)^1/2	7.963

All results from a given calculation for C3H8 (Propane)

using model chemistry: HSEh1PBE/6-31G

States and conformations

All results from a given calculation for C₃H₈ (Propane)