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	hartrees
Energy at 0K	-119.193037
Energy at 298.15K	-119.201378
HF Energy	-119.193037
Nuclear repulsion energy	82.544038

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	3082	3082	52.44	94.67	0.51	0.67
2	A₁	3020	3020	29.09	278.81	0.00	0.00
3	A₁	3013	3013	20.10	220.27	0.07	0.13
4	A₁	1513	1513	5.34	0.61	0.74	0.85
5	A₁	1491	1491	0.01	12.79	0.75	0.85
6	A₁	1422	1422	2.44	0.01	0.02	0.03
7	A₁	1178	1178	1.08	2.51	0.18	0.30
8	A₁	870	870	0.71	11.67	0.14	0.25
9	A₁	367	367	0.07	0.60	0.30	0.47
10	A₂	3069	3069	0.00	10.43	0.75	0.86
11	A₂	1490	1490	0.00	9.56	0.75	0.86
12	A₂	1319	1319	0.00	2.35	0.75	0.86
13	A₂	912	912	0.00	0.20	0.75	0.86
14	A₂	219	219	0.00	0.01	0.75	0.86
15	B₁	3081	3081	96.65	29.46	0.75	0.86
16	B₁	3031	3031	3.88	149.87	0.75	0.86
17	B₁	1507	1507	13.02	0.08	0.75	0.86
18	B₁	1216	1216	0.07	0.37	0.75	0.86
19	B₁	751	751	3.02	0.04	0.75	0.86
20	B₁	267	267	0.00	0.02	0.75	0.86
21	B₂	3080	3080	30.55	56.15	0.75	0.86
22	B₂	3016	3016	36.01	0.44	0.75	0.86
23	B₂	1497	1497	2.03	0.23	0.75	0.86
24	B₂	1404	1404	3.57	0.00	0.75	0.86
25	B₂	1370	1370	3.34	0.45	0.75	0.86
26	B₂	1055	1055	1.00	4.88	0.75	0.86
27	B₂	933	933	1.30	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.584
C2	0.000	1.274	-0.259
C3	0.000	-1.274	-0.259
H4	0.873	0.000	1.242
H5	-0.873	0.000	1.242
H6	0.000	2.168	0.366
H7	0.000	-2.168	0.366
H8	0.881	1.319	-0.903
H9	-0.881	1.319	-0.903
H10	-0.881	-1.319	-0.903
H11	0.881	-1.319	-0.903

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5280	1.5280	1.0932	1.0932	2.1794	2.1794	2.1746	2.1746	2.1746	2.1746
C2	1.5280		2.5482	2.1538	2.1538	1.0910	3.4988	1.0921	1.0921	2.8134	2.8134
C3	1.5280	2.5482		2.1538	2.1538	3.4988	1.0910	2.8134	2.8134	1.0921	1.0921
H4	1.0932	2.1538	2.1538		1.7469	2.4965	2.4965	2.5183	3.0690	3.0690	2.5183
H5	1.0932	2.1538	2.1538	1.7469		2.4965	2.4965	3.0690	2.5183	2.5183	3.0690
H6	2.1794	1.0910	3.4988	2.4965	2.4965		4.3369	1.7629	1.7629	3.8143	3.8143
H7	2.1794	3.4988	1.0910	2.4965	2.4965	4.3369		3.8143	3.8143	1.7629	1.7629
H8	2.1746	1.0921	2.8134	2.5183	3.0690	1.7629	3.8143		1.7613	3.1720	2.6380
H9	2.1746	1.0921	2.8134	3.0690	2.5183	1.7629	3.8143	1.7613		2.6380	3.1720
H10	2.1746	2.8134	1.0921	3.0690	2.5183	3.8143	1.7629	3.1720	2.6380		1.7613
H11	2.1746	2.8134	1.0921	2.5183	3.0690	3.8143	1.7629	2.6380	3.1720	1.7613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.557	C1	C2	H8	111.097
C1	C2	H9	111.097	C1	C3	H7	111.557
C1	C3	H10	111.097	C1	C3	H11	111.097
C2	C1	C3	112.992	C2	C1	H4	109.388
C2	C1	H5	109.388	C3	C1	H4	109.388
C3	C1	H5	109.388	H4	C1	H5	106.062
H6	C2	H8	107.707	H6	C2	H9	107.707
H7	C3	H10	107.707	H7	C3	H11	107.707
H8	C2	H9	107.490	H10	C3	H11	107.490

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: B3LYP/daug-cc-pVTZ

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	-0.042
2	C	-1.028
3	C	-1.028
4	H	0.310
5	H	0.310
6	H	0.217
7	H	0.217
8	H	0.261
9	H	0.261
10	H	0.261
11	H	0.261

<r²>	63.749
(<r²>)^1/2	7.984

All results from a given calculation for C3H8 (Propane)

using model chemistry: B3LYP/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)