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	hartrees
Energy at 0K	-119.073307
Energy at 298.15K	-119.081688
HF Energy	-119.073307
Nuclear repulsion energy	82.602008

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	3155	2999	41.86	89.36	0.60	0.75
2	A₁	3074	2921	45.10	19.87	0.74	0.85
3	A₁	3069	2917	0.71	295.10	0.02	0.04
4	A₁	1529	1454	3.31	8.27	0.74	0.85
5	A₁	1506	1432	0.00	40.94	0.75	0.86
6	A₁	1434	1363	2.64	2.20	0.75	0.85
7	A₁	1186	1127	0.99	3.48	0.44	0.62
8	A₁	898	853	0.87	11.27	0.27	0.43
9	A₁	373	354	0.10	0.23	0.09	0.17
10	A₂	3141	2985	0.00	6.68	0.75	0.86
11	A₂	1506	1431	0.00	38.78	0.75	0.86
12	A₂	1322	1256	0.00	11.92	0.75	0.86
13	A₂	915	869	0.00	0.00	0.75	0.86
14	A₂	221	210	0.00	0.00	0.75	0.86
15	B₁	3150	2994	86.79	33.35	0.75	0.86
16	B₁	3106	2952	4.32	147.42	0.75	0.86
17	B₁	1525	1449	12.14	0.12	0.75	0.86
18	B₁	1219	1158	0.21	1.11	0.75	0.86
19	B₁	753	716	3.03	0.15	0.75	0.86
20	B₁	282	268	0.00	0.00	0.75	0.86
21	B₂	3154	2997	26.52	55.27	0.75	0.86
22	B₂	3069	2916	29.03	1.88	0.75	0.86
23	B₂	1514	1438	1.72	0.28	0.75	0.86
24	B₂	1424	1353	5.05	4.82	0.75	0.86
25	B₂	1371	1303	2.29	0.00	0.75	0.86
26	B₂	1085	1031	0.20	7.40	0.75	0.86
27	B₂	936	890	2.65	0.15	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	0.877	0.000	1.249
H5	-0.877	0.000	1.249
H6	0.000	2.169	0.355
H7	0.000	-2.169	0.355
H8	0.883	1.300	-0.907
H9	-0.883	1.300	-0.907
H10	-0.883	-1.300	-0.907
H11	0.883	-1.300	-0.907

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5265	1.5265	1.0958	1.0958	2.1820	2.1820	2.1715	2.1715	2.1715	2.1715
C2	1.5265		2.5328	2.1567	2.1567	1.0931	3.4904	1.0946	1.0946	2.7901	2.7901
C3	1.5265	2.5328		2.1567	2.1567	3.4904	1.0931	2.7901	2.7901	1.0946	1.0946
H4	1.0958	2.1567	2.1567		1.7537	2.5044	2.5044	2.5174	3.0715	3.0715	2.5174
H5	1.0958	2.1567	2.1567	1.7537		2.5044	2.5044	3.0715	2.5174	2.5174	3.0715
H6	2.1820	1.0931	3.4904	2.5044	2.5044		4.3384	1.7688	1.7688	3.7960	3.7960
H7	2.1820	3.4904	1.0931	2.5044	2.5044	4.3384		3.7960	3.7960	1.7688	1.7688
H8	2.1715	1.0946	2.7901	2.5174	3.0715	1.7688	3.7960		1.7659	3.1433	2.6003
H9	2.1715	1.0946	2.7901	3.0715	2.5174	1.7688	3.7960	1.7659		2.6003	3.1433
H10	2.1715	2.7901	1.0946	3.0715	2.5174	3.7960	1.7688	3.1433	2.6003		1.7659
H11	2.1715	2.7901	1.0946	2.5174	3.0715	3.7960	1.7688	2.6003	3.1433	1.7659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.736	C1	C2	H8	110.803
C1	C2	H9	110.803	C1	C3	H7	111.736
C1	C3	H10	110.803	C1	C3	H11	110.803
C2	C1	C3	112.114	C2	C1	H4	109.565
C2	C1	H5	109.565	C3	C1	H4	109.565
C3	C1	H5	109.565	H4	C1	H5	106.299
H6	C2	H8	107.899	H6	C2	H9	107.899
H7	C3	H10	107.899	H7	C3	H11	107.899
H8	C2	H9	107.536	H10	C3	H11	107.536

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: M06-2X/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	-0.224
2	C	-0.357
3	C	-0.357
4	H	0.115
5	H	0.115
6	H	0.120
7	H	0.120
8	H	0.117
9	H	0.117
10	H	0.117
11	H	0.117

<r²>	63.144
(<r²>)^1/2	7.946

All results from a given calculation for C3H8 (Propane)

using model chemistry: M06-2X/6-31G**

States and conformations

All results from a given calculation for C₃H₈ (Propane)