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	hartrees
Energy at 0K	-118.276761
Energy at 298.15K	-118.285310
HF Energy	-118.276761
Nuclear repulsion energy	82.568385

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	3225	2941	83.27	88.28	0.51	0.67
2	A₁	3161	2883	4.23	375.71	0.04	0.07
3	A₁	3153	2876	56.26	96.62	0.04	0.08
4	A₁	1608	1466	4.01	0.28	0.53	0.70
5	A₁	1585	1445	0.25	13.19	0.74	0.85
6	A₁	1522	1388	2.32	0.19	0.08	0.15
7	A₁	1262	1151	0.95	3.51	0.14	0.25
8	A₁	926	845	0.49	16.05	0.14	0.24
9	A₁	392	358	0.03	0.57	0.23	0.38
10	A₂	3210	2928	0.00	9.08	0.75	0.86
11	A₂	1583	1444	0.00	9.84	0.75	0.86
12	A₂	1408	1284	0.00	2.83	0.75	0.86
13	A₂	964	879	0.00	0.08	0.75	0.86
14	A₂	233	212	0.00	0.01	0.75	0.86
15	B₁	3226	2942	151.79	21.29	0.75	0.86
16	B₁	3181	2901	2.45	155.42	0.75	0.86
17	B₁	1601	1460	11.49	0.05	0.75	0.86
18	B₁	1303	1188	0.02	0.12	0.75	0.86
19	B₁	792	722	1.96	0.04	0.75	0.86
20	B₁	295	269	0.00	0.00	0.75	0.86
21	B₂	3221	2938	46.30	57.09	0.75	0.86
22	B₂	3150	2873	45.60	1.19	0.75	0.86
23	B₂	1590	1450	1.09	0.06	0.75	0.86
24	B₂	1518	1384	5.04	0.45	0.75	0.86
25	B₂	1464	1335	1.78	0.55	0.75	0.86
26	B₂	1126	1026	0.51	6.68	0.75	0.86
27	B₂	991	904	0.85	0.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.583
C2	0.000	1.274	-0.259
C3	0.000	-1.274	-0.259
H4	0.875	0.000	1.238
H5	-0.875	0.000	1.238
H6	0.000	2.165	0.371
H7	0.000	-2.165	0.371
H8	0.882	1.320	-0.902
H9	-0.882	1.320	-0.902
H10	-0.882	-1.320	-0.902
H11	0.882	-1.320	-0.902

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5278	1.5278	1.0924	1.0924	2.1752	2.1752	2.1736	2.1736	2.1736	2.1736
C2	1.5278		2.5490	2.1519	2.1519	1.0908	3.4965	1.0918	1.0918	2.8144	2.8144
C3	1.5278	2.5490		2.1519	2.1519	3.4965	1.0908	2.8144	2.8144	1.0918	1.0918
H4	1.0924	2.1519	2.1519		1.7493	2.4906	2.4906	2.5138	3.0666	3.0666	2.5138
H5	1.0924	2.1519	2.1519	1.7493		2.4906	2.4906	3.0666	2.5138	2.5138	3.0666
H6	2.1752	1.0908	3.4965	2.4906	2.4906		4.3296	1.7636	1.7636	3.8132	3.8132
H7	2.1752	3.4965	1.0908	2.4906	2.4906	4.3296		3.8132	3.8132	1.7636	1.7636
H8	2.1736	1.0918	2.8144	2.5138	3.0666	1.7636	3.8132		1.7634	3.1747	2.6399
H9	2.1736	1.0918	2.8144	3.0666	2.5138	1.7636	3.8132	1.7634		2.6399	3.1747
H10	2.1736	2.8144	1.0918	3.0666	2.5138	3.8132	1.7636	3.1747	2.6399		1.7634
H11	2.1736	2.8144	1.0918	2.5138	3.0666	3.8132	1.7636	2.6399	3.1747	1.7634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.239	C1	C2	H8	111.052
C1	C2	H9	111.052	C1	C3	H7	111.239
C1	C3	H10	111.052	C1	C3	H11	111.052
C2	C1	C3	113.059	C2	C1	H4	109.293
C2	C1	H5	109.293	C3	C1	H4	109.293
C3	C1	H5	109.293	H4	C1	H5	106.391
H6	C2	H8	107.810	H6	C2	H9	107.810
H7	C3	H10	107.810	H7	C3	H11	107.810
H8	C2	H9	107.718	H10	C3	H11	107.718

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: HF/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	0.193
2	C	0.737
3	C	0.737
4	H	-0.406
5	H	-0.406
6	H	-0.215
7	H	-0.215
8	H	-0.106
9	H	-0.106
10	H	-0.106
11	H	-0.106

<r²>	63.682
(<r²>)^1/2	7.980

All results from a given calculation for C3H8 (Propane)

using model chemistry: HF/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)