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	hartrees
Energy at 0K	-119.092626
Energy at 298.15K	-119.101017
HF Energy	-119.092626
Nuclear repulsion energy	82.640772

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	3142	3142	45.25	88.85	0.58	0.73
2	A₁	3069	3069	44.58	28.22	0.65	0.79
3	A₁	3065	3065	2.89	313.06	0.01	0.03
4	A₁	1534	1534	8.15	5.12	0.74	0.85
5	A₁	1511	1511	0.05	26.15	0.74	0.85
6	A₁	1437	1437	5.58	1.33	0.20	0.33
7	A₁	1188	1188	1.47	2.10	0.37	0.54
8	A₁	894	894	1.19	10.50	0.23	0.38
9	A₁	375	375	0.07	0.45	0.19	0.32
10	A₂	3127	3127	0.00	8.08	0.75	0.86
11	A₂	1512	1512	0.00	23.81	0.75	0.86
12	A₂	1329	1329	0.00	7.78	0.75	0.86
13	A₂	919	919	0.00	0.01	0.75	0.86
14	A₂	219	219	0.00	0.03	0.75	0.86
15	B₁	3138	3138	91.37	27.28	0.75	0.86
16	B₁	3095	3095	2.16	159.60	0.75	0.86
17	B₁	1532	1532	18.91	0.00	0.75	0.86
18	B₁	1221	1221	0.29	0.10	0.75	0.86
19	B₁	755	755	3.70	0.23	0.75	0.86
20	B₁	283	283	0.00	0.01	0.75	0.86
21	B₂	3140	3140	28.14	55.76	0.75	0.86
22	B₂	3063	3063	31.37	1.40	0.75	0.86
23	B₂	1519	1519	3.22	0.27	0.75	0.86
24	B₂	1423	1423	7.95	1.23	0.75	0.86
25	B₂	1375	1375	0.77	0.02	0.75	0.86
26	B₂	1081	1081	0.63	6.55	0.75	0.86
27	B₂	940	940	3.00	0.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.592
C2	0.000	1.266	-0.261
C3	0.000	-1.266	-0.261
H4	0.875	0.000	1.249
H5	-0.875	0.000	1.249
H6	0.000	2.169	0.353
H7	0.000	-2.169	0.353
H8	0.882	1.302	-0.906
H9	-0.882	1.302	-0.906
H10	-0.882	-1.302	-0.906
H11	0.882	-1.302	-0.906

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5265	1.5265	1.0942	1.0942	2.1816	2.1816	2.1719	2.1719	2.1719	2.1719
C2	1.5265		2.5320	2.1558	2.1558	1.0918	3.4891	1.0933	1.0933	2.7905	2.7905
C3	1.5265	2.5320		2.1558	2.1558	3.4891	1.0918	2.7905	2.7905	1.0933	1.0933
H4	1.0942	2.1558	2.1558		1.7507	2.5040	2.5040	2.5176	3.0701	3.0701	2.5176
H5	1.0942	2.1558	2.1558	1.7507		2.5040	2.5040	3.0701	2.5176	2.5176	3.0701
H6	2.1816	1.0918	3.4891	2.5040	2.5040		4.3371	1.7653	1.7653	3.7956	3.7956
H7	2.1816	3.4891	1.0918	2.5040	2.5040	4.3371		3.7956	3.7956	1.7653	1.7653
H8	2.1719	1.0933	2.7905	2.5176	3.0701	1.7653	3.7956		1.7631	3.1442	2.6033
H9	2.1719	1.0933	2.7905	3.0701	2.5176	1.7653	3.7956	1.7631		2.6033	3.1442
H10	2.1719	2.7905	1.0933	3.0701	2.5176	3.7956	1.7653	3.1442	2.6033		1.7631
H11	2.1719	2.7905	1.0933	2.5176	3.0701	3.7956	1.7653	2.6033	3.1442	1.7631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.790	C1	C2	H8	110.915
C1	C2	H9	110.915	C1	C3	H7	111.790
C1	C3	H10	110.915	C1	C3	H11	110.915
C2	C1	C3	112.064	C2	C1	H4	109.588
C2	C1	H5	109.588	C3	C1	H4	109.588
C3	C1	H5	109.588	H4	C1	H5	106.257
H6	C2	H8	107.779	H6	C2	H9	107.779
H7	C3	H10	107.779	H7	C3	H11	107.779
H8	C2	H9	107.483	H10	C3	H11	107.483

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: M06-2X/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	-0.458
2	C	-0.663
3	C	-0.663
4	H	0.223
5	H	0.223
6	H	0.227
7	H	0.227
8	H	0.221
9	H	0.221
10	H	0.221
11	H	0.221

<r²>	63.394
(<r²>)^1/2	7.962

All results from a given calculation for C3H8 (Propane)

using model chemistry: M06-2X/6-311G*

States and conformations

All results from a given calculation for C₃H₈ (Propane)