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	hartrees
Energy at 0K	-119.123063
Energy at 298.15K	-119.131442
HF Energy	-119.123063
Nuclear repulsion energy	82.592782

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	3149	2996	46.73	86.15	0.62	0.77
2	A₁	3065	2916	40.82	77.28	0.04	0.07
3	A₁	3063	2914	6.75	244.03	0.05	0.09
4	A₁	1529	1455	4.42	8.57	0.74	0.85
5	A₁	1507	1434	0.01	37.71	0.75	0.86
6	A₁	1436	1366	2.81	2.29	0.73	0.84
7	A₁	1189	1131	1.55	2.88	0.46	0.63
8	A₁	895	852	1.08	9.91	0.27	0.43
9	A₁	367	349	0.16	0.22	0.14	0.24
10	A₂	3137	2985	0.00	7.88	0.75	0.86
11	A₂	1506	1433	0.00	36.64	0.75	0.86
12	A₂	1327	1263	0.00	10.73	0.75	0.86
13	A₂	916	871	0.00	0.00	0.75	0.86
14	A₂	226	215	0.00	0.00	0.75	0.86
15	B₁	3146	2994	89.21	37.10	0.75	0.86
16	B₁	3098	2947	5.53	145.08	0.75	0.86
17	B₁	1525	1451	12.87	0.09	0.75	0.86
18	B₁	1221	1162	0.40	0.69	0.75	0.86
19	B₁	754	717	4.64	0.14	0.75	0.86
20	B₁	277	264	0.00	0.00	0.75	0.86
21	B₂	3147	2994	25.94	56.69	0.75	0.86
22	B₂	3061	2913	34.93	1.62	0.75	0.86
23	B₂	1514	1440	1.89	0.52	0.75	0.86
24	B₂	1424	1355	5.94	4.59	0.75	0.86
25	B₂	1375	1308	2.13	0.00	0.75	0.86
26	B₂	1086	1033	0.37	6.10	0.75	0.86
27	B₂	937	892	3.10	0.19	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.584
C2	0.000	1.270	-0.259
C3	0.000	-1.270	-0.259
H4	0.875	0.000	1.244
H5	-0.875	0.000	1.244
H6	0.000	2.168	0.365
H7	0.000	-2.168	0.365
H8	0.882	1.314	-0.905
H9	-0.882	1.314	-0.905
H10	-0.882	-1.314	-0.905
H11	0.882	-1.314	-0.905

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5243	1.5243	1.0960	1.0960	2.1790	2.1790	2.1733	2.1733	2.1733	2.1733
C2	1.5243		2.5401	2.1534	2.1534	1.0933	3.4942	1.0944	1.0944	2.8062	2.8062
C3	1.5243	2.5401		2.1534	2.1534	3.4942	1.0933	2.8062	2.8062	1.0944	1.0944
H4	1.0960	2.1534	2.1534		1.7503	2.4978	2.4978	2.5190	3.0714	3.0714	2.5190
H5	1.0960	2.1534	2.1534	1.7503		2.4978	2.4978	3.0714	2.5190	2.5190	3.0714
H6	2.1790	1.0933	3.4942	2.4978	2.4978		4.3360	1.7663	1.7663	3.8101	3.8101
H7	2.1790	3.4942	1.0933	2.4978	2.4978	4.3360		3.8101	3.8101	1.7663	1.7663
H8	2.1733	1.0944	2.8062	2.5190	3.0714	1.7663	3.8101		1.7642	3.1657	2.6285
H9	2.1733	1.0944	2.8062	3.0714	2.5190	1.7663	3.8101	1.7642		2.6285	3.1657
H10	2.1733	2.8062	1.0944	3.0714	2.5190	3.8101	1.7663	3.1657	2.6285		1.7642
H11	2.1733	2.8062	1.0944	2.5190	3.0714	3.8101	1.7663	2.6285	3.1657	1.7642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.645	C1	C2	H8	111.112
C1	C2	H9	111.112	C1	C3	H7	111.645
C1	C3	H10	111.112	C1	C3	H11	111.112
C2	C1	C3	112.854	C2	C1	H4	109.445
C2	C1	H5	109.445	C3	C1	H4	109.445
C3	C1	H5	109.445	H4	C1	H5	105.972
H6	C2	H8	107.679	H6	C2	H9	107.679
H7	C3	H10	107.679	H7	C3	H11	107.679
H8	C2	H9	107.418	H10	C3	H11	107.418

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: mPW1PW91/6-31G**

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	-0.246
2	C	-0.390
3	C	-0.390
4	H	0.127
5	H	0.127
6	H	0.129
7	H	0.129
8	H	0.129
9	H	0.129
10	H	0.129
11	H	0.129

<r²>	63.141
(<r²>)^1/2	7.946

All results from a given calculation for C3H8 (Propane)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₃H₈ (Propane)