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	hartrees
Energy at 0K	-119.090826
Energy at 298.15K	-119.099154
HF Energy	-119.090826
Nuclear repulsion energy	82.181969

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	3040	3040	79.29	99.89	0.59	0.74
2	A₁	2969	2969	33.88	220.07	0.00	0.00
3	A₁	2963	2963	32.57	156.76	0.12	0.22
4	A₁	1503	1503	5.98	6.17	0.75	0.86
5	A₁	1479	1479	0.03	28.50	0.74	0.85
6	A₁	1406	1406	2.89	1.26	0.55	0.71
7	A₁	1160	1160	1.28	1.66	0.44	0.61
8	A₁	860	860	0.94	8.91	0.25	0.41
9	A₁	368	368	0.07	0.43	0.19	0.32
10	A₂	3026	3026	0.00	10.89	0.75	0.86
11	A₂	1480	1480	0.00	26.17	0.75	0.86
12	A₂	1305	1305	0.00	8.19	0.75	0.86
13	A₂	903	903	0.00	0.02	0.75	0.86
14	A₂	220	220	0.00	0.03	0.75	0.86
15	B₁	3039	3039	145.43	36.82	0.75	0.86
16	B₁	2986	2986	5.70	178.34	0.75	0.86
17	B₁	1501	1501	15.37	0.00	0.75	0.86
18	B₁	1196	1196	0.20	0.00	0.75	0.86
19	B₁	744	744	3.53	0.26	0.75	0.86
20	B₁	274	274	0.00	0.01	0.75	0.86
21	B₂	3036	3036	42.42	65.98	0.75	0.86
22	B₂	2965	2965	50.66	1.00	0.75	0.86
23	B₂	1488	1488	2.44	0.70	0.75	0.86
24	B₂	1388	1388	4.62	2.40	0.75	0.86
25	B₂	1346	1346	3.46	0.04	0.75	0.86
26	B₂	1042	1042	0.99	5.38	0.75	0.86
27	B₂	921	921	1.92	0.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.588
C2	0.000	1.277	-0.260
C3	0.000	-1.277	-0.260
H4	0.879	0.000	1.251
H5	-0.879	0.000	1.251
H6	0.000	2.179	0.365
H7	0.000	-2.179	0.365
H8	0.885	1.321	-0.910
H9	-0.885	1.321	-0.910
H10	-0.885	-1.321	-0.910
H11	0.885	-1.321	-0.910

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5330	1.5330	1.1006	1.1006	2.1908	2.1908	2.1845	2.1845	2.1845	2.1845
C2	1.5330		2.5535	2.1646	2.1646	1.0978	3.5121	1.0989	1.0989	2.8202	2.8202
C3	1.5330	2.5535		2.1646	2.1646	3.5121	1.0978	2.8202	2.8202	1.0989	1.0989
H4	1.1006	2.1646	2.1646		1.7575	2.5114	2.5114	2.5322	3.0862	3.0862	2.5322
H5	1.1006	2.1646	2.1646	1.7575		2.5114	2.5114	3.0862	2.5322	2.5322	3.0862
H6	2.1908	1.0978	3.5121	2.5114	2.5114		4.3588	1.7733	1.7733	3.8288	3.8288
H7	2.1908	3.5121	1.0978	2.5114	2.5114	4.3588		3.8288	3.8288	1.7733	1.7733
H8	2.1845	1.0989	2.8202	2.5322	3.0862	1.7733	3.8288		1.7709	3.1804	2.6418
H9	2.1845	1.0989	2.8202	3.0862	2.5322	1.7733	3.8288	1.7709		2.6418	3.1804
H10	2.1845	2.8202	1.0989	3.0862	2.5322	3.8288	1.7733	3.1804	2.6418		1.7709
H11	2.1845	2.8202	1.0989	2.5322	3.0862	3.8288	1.7733	2.6418	3.1804	1.7709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.701	C1	C2	H8	111.131
C1	C2	H9	111.131	C1	C3	H7	111.701
C1	C3	H10	111.131	C1	C3	H11	111.131
C2	C1	C3	112.787	C2	C1	H4	109.466
C2	C1	H5	109.466	C3	C1	H4	109.466
C3	C1	H5	109.466	H4	C1	H5	105.962
H6	C2	H8	107.653	H6	C2	H9	107.653
H7	C3	H10	107.653	H7	C3	H11	107.653
H8	C2	H9	107.370	H10	C3	H11	107.370

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: B97D3/6-311G*

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	-0.384
2	C	-0.596
3	C	-0.596
4	H	0.193
5	H	0.193
6	H	0.201
7	H	0.201
8	H	0.197
9	H	0.197
10	H	0.197
11	H	0.197

<r²>	64.046
(<r²>)^1/2	8.003

All results from a given calculation for C3H8 (Propane)

using model chemistry: B97D3/6-311G*

States and conformations

All results from a given calculation for C₃H₈ (Propane)