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	hartrees
Energy at 0K	-119.112541
Energy at 298.15K	-119.120881
HF Energy	-119.112541
Nuclear repulsion energy	82.351733

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	3114	3114	50.65	91.37	0.56	0.72
2	A₁	3034	3034	40.62	77.79	0.19	0.32
3	A₁	3030	3030	11.56	422.27	0.00	0.00
4	A₁	1482	1482	5.69	0.86	0.75	0.85
5	A₁	1459	1459	0.00	12.76	0.75	0.86
6	A₁	1392	1392	3.26	0.04	0.53	0.70
7	A₁	1164	1164	1.09	2.84	0.16	0.27
8	A₁	886	886	1.02	11.19	0.14	0.24
9	A₁	366	366	0.09	0.54	0.31	0.48
10	A₂	3100	3100	0.00	10.64	0.75	0.86
11	A₂	1458	1458	0.00	10.05	0.75	0.86
12	A₂	1299	1299	0.00	2.30	0.75	0.86
13	A₂	895	895	0.00	0.19	0.75	0.86
14	A₂	215	215	0.00	0.01	0.75	0.86
15	B₁	3110	3110	96.23	27.59	0.75	0.86
16	B₁	3065	3065	3.33	149.33	0.75	0.86
17	B₁	1477	1477	14.02	0.06	0.75	0.86
18	B₁	1192	1192	0.16	0.35	0.75	0.86
19	B₁	736	736	3.62	0.04	0.75	0.86
20	B₁	269	269	0.00	0.02	0.75	0.86
21	B₂	3112	3112	29.56	55.32	0.75	0.86
22	B₂	3026	3026	38.66	0.45	0.75	0.86
23	B₂	1466	1466	1.82	0.21	0.75	0.86
24	B₂	1382	1382	6.75	0.01	0.75	0.86
25	B₂	1340	1340	1.01	0.49	0.75	0.86
26	B₂	1078	1078	0.57	4.39	0.75	0.86
27	B₂	915	915	1.82	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.583
C2	0.000	1.273	-0.259
C3	0.000	-1.273	-0.259
H4	0.879	0.000	1.245
H5	-0.879	0.000	1.245
H6	0.000	2.173	0.372
H7	0.000	-2.173	0.372
H8	0.887	1.320	-0.907
H9	-0.887	1.320	-0.907
H10	-0.887	-1.320	-0.907
H11	0.887	-1.320	-0.907

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5264	1.5264	1.1010	1.1010	2.1835	2.1835	2.1792	2.1792	2.1792	2.1792
C2	1.5264		2.5466	2.1580	2.1580	1.0987	3.5037	1.0998	1.0998	2.8161	2.8161
C3	1.5264	2.5466		2.1580	2.1580	3.5037	1.0987	2.8161	2.8161	1.0998	1.0998
H4	1.1010	2.1580	2.1580		1.7589	2.5020	2.5020	2.5250	3.0815	3.0815	2.5250
H5	1.1010	2.1580	2.1580	1.7589		2.5020	2.5020	3.0815	2.5250	2.5250	3.0815
H6	2.1835	1.0987	3.5037	2.5020	2.5020		4.3464	1.7752	1.7752	3.8238	3.8238
H7	2.1835	3.5037	1.0987	2.5020	2.5020	4.3464		3.8238	3.8238	1.7752	1.7752
H8	2.1792	1.0998	2.8161	2.5250	3.0815	1.7752	3.8238		1.7738	3.1798	2.6390
H9	2.1792	1.0998	2.8161	3.0815	2.5250	1.7752	3.8238	1.7738		2.6390	3.1798
H10	2.1792	2.8161	1.0998	3.0815	2.5250	3.8238	1.7752	3.1798	2.6390		1.7738
H11	2.1792	2.8161	1.0998	2.5250	3.0815	3.8238	1.7752	2.6390	3.1798	1.7738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.529	C1	C2	H8	111.119
C1	C2	H9	111.119	C1	C3	H7	111.529
C1	C3	H10	111.119	C1	C3	H11	111.119
C2	C1	C3	113.070	C2	C1	H4	109.374
C2	C1	H5	109.374	C3	C1	H4	109.374
C3	C1	H5	109.374	H4	C1	H5	106.031
H6	C2	H8	107.697	H6	C2	H9	107.697
H7	C3	H10	107.697	H7	C3	H11	107.697
H8	C2	H9	107.492	H10	C3	H11	107.492

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: B3PW91/daug-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	0.803
2	C	0.875
3	C	0.875
4	H	-0.611
5	H	-0.611
6	H	-0.302
7	H	-0.302
8	H	-0.182
9	H	-0.182
10	H	-0.182
11	H	-0.182

<r²>	63.740
(<r²>)^1/2	7.984

All results from a given calculation for C3H8 (Propane)

using model chemistry: B3PW91/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)