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	hartrees
Energy at 0K	-119.033967
Energy at 298.15K	-119.042333
HF Energy	-119.033967
Nuclear repulsion energy	82.791254

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	3111	3111	44.96	92.26	0.54	0.70
2	A₁	3035	3035	32.44	204.51	0.01	0.01
3	A₁	3031	3031	14.36	241.90	0.05	0.10
4	A₁	1507	1507	6.98	0.93	0.75	0.86
5	A₁	1485	1485	0.01	12.36	0.74	0.85
6	A₁	1414	1414	3.61	0.02	0.06	0.11
7	A₁	1177	1177	1.21	2.26	0.15	0.26
8	A₁	890	890	1.03	10.69	0.14	0.25
9	A₁	366	366	0.10	0.46	0.32	0.48
10	A₂	3097	3097	0.00	9.84	0.75	0.86
11	A₂	1483	1483	0.00	9.80	0.75	0.86
12	A₂	1313	1313	0.00	2.39	0.75	0.86
13	A₂	905	905	0.00	0.21	0.75	0.86
14	A₂	224	224	0.00	0.02	0.75	0.86
15	B₁	3108	3108	84.96	28.78	0.75	0.86
16	B₁	3057	3057	3.42	143.11	0.75	0.86
17	B₁	1501	1501	15.88	0.06	0.75	0.86
18	B₁	1209	1209	0.17	0.17	0.75	0.86
19	B₁	747	747	3.58	0.04	0.75	0.86
20	B₁	272	272	0.00	0.02	0.75	0.86
21	B₂	3109	3109	27.38	52.83	0.75	0.86
22	B₂	3031	3031	34.22	0.50	0.75	0.86
23	B₂	1491	1491	2.48	0.16	0.75	0.86
24	B₂	1399	1399	6.56	0.00	0.75	0.86
25	B₂	1362	1362	1.31	0.38	0.75	0.86
26	B₂	1079	1079	0.69	4.51	0.75	0.86
27	B₂	927	927	2.09	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.585
C2	0.000	1.265	-0.258
C3	0.000	-1.265	-0.258
H4	0.874	0.000	1.243
H5	-0.874	0.000	1.243
H6	0.000	2.164	0.361
H7	0.000	-2.164	0.361
H8	0.881	1.306	-0.904
H9	-0.881	1.306	-0.904
H10	-0.881	-1.306	-0.904
H11	0.881	-1.306	-0.904

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5203	1.5203	1.0943	1.0943	2.1756	2.1756	2.1678	2.1678	2.1678	2.1678
C2	1.5203		2.5300	2.1493	2.1493	1.0916	3.4845	1.0929	1.0929	2.7938	2.7938
C3	1.5203	2.5300		2.1493	2.1493	3.4845	1.0916	2.7938	2.7938	1.0929	1.0929
H4	1.0943	2.1493	2.1493		1.7479	2.4952	2.4952	2.5136	3.0656	3.0656	2.5136
H5	1.0943	2.1493	2.1493	1.7479		2.4952	2.4952	3.0656	2.5136	2.5136	3.0656
H6	2.1756	1.0916	3.4845	2.4952	2.4952		4.3280	1.7638	1.7638	3.7973	3.7973
H7	2.1756	3.4845	1.0916	2.4952	2.4952	4.3280		3.7973	3.7973	1.7638	1.7638
H8	2.1678	1.0929	2.7938	2.5136	3.0656	1.7638	3.7973		1.7617	3.1513	2.6129
H9	2.1678	1.0929	2.7938	3.0656	2.5136	1.7638	3.7973	1.7617		2.6129	3.1513
H10	2.1678	2.7938	1.0929	3.0656	2.5136	3.7973	1.7638	3.1513	2.6129		1.7617
H11	2.1678	2.7938	1.0929	2.5136	3.0656	3.7973	1.7638	2.6129	3.1513	1.7617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.756	C1	C2	H8	111.050
C1	C2	H9	111.050	C1	C3	H7	111.756
C1	C3	H10	111.050	C1	C3	H11	111.050
C2	C1	C3	112.625	C2	C1	H4	109.500
C2	C1	H5	109.500	C3	C1	H4	109.500
C3	C1	H5	109.500	H4	C1	H5	106.000
H6	C2	H8	107.690	H6	C2	H9	107.690
H7	C3	H10	107.690	H7	C3	H11	107.690
H8	C2	H9	107.411	H10	C3	H11	107.411

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

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	-0.190
2	C	-0.409
3	C	-0.409
4	H	0.120
5	H	0.120
6	H	0.117
7	H	0.117
8	H	0.133
9	H	0.133
10	H	0.133
11	H	0.133

<r²>	63.148
(<r²>)^1/2	7.947

All results from a given calculation for C3H8 (Propane)

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₈ (Propane)