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	hartrees
Energy at 0K	-119.069269
Energy at 298.15K	-119.077605
HF Energy	-119.069269
Nuclear repulsion energy	81.931887

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	3055	3029	56.22	103.76	0.60	0.75
2	A₁	2972	2947	20.03	290.32	0.00	0.00
3	A₁	2967	2942	40.91	109.66	0.16	0.28
4	A₁	1461	1449	2.49	4.95	0.74	0.85
5	A₁	1438	1426	0.11	34.13	0.75	0.86
6	A₁	1379	1368	0.57	1.53	0.71	0.83
7	A₁	1147	1137	1.06	1.58	0.29	0.45
8	A₁	866	859	0.85	9.66	0.24	0.39
9	A₁	366	362	0.11	0.30	0.25	0.40
10	A₂	3042	3016	0.00	10.16	0.75	0.86
11	A₂	1435	1423	0.00	30.88	0.75	0.86
12	A₂	1285	1274	0.00	7.03	0.75	0.86
13	A₂	892	885	0.00	0.09	0.75	0.86
14	A₂	225	223	0.00	0.01	0.75	0.86
15	B₁	3051	3025	106.53	46.09	0.75	0.86
16	B₁	2997	2972	8.40	171.54	0.75	0.86
17	B₁	1455	1443	9.26	0.05	0.75	0.86
18	B₁	1177	1167	0.29	0.19	0.75	0.86
19	B₁	745	739	3.42	0.10	0.75	0.86
20	B₁	280	278	0.00	0.00	0.75	0.86
21	B₂	3053	3027	32.03	66.51	0.75	0.86
22	B₂	2969	2943	45.61	0.99	0.75	0.86
23	B₂	1446	1434	0.95	0.77	0.75	0.86
24	B₂	1364	1353	2.28	3.18	0.75	0.86
25	B₂	1327	1316	7.56	0.00	0.75	0.86
26	B₂	1051	1042	0.68	5.67	0.75	0.86
27	B₂	912	904	1.30	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	0.885	0.000	1.256
H5	-0.885	0.000	1.256
H6	0.000	2.186	0.369
H7	0.000	-2.186	0.369
H8	0.892	1.321	-0.915
H9	-0.892	1.321	-0.915
H10	-0.892	-1.321	-0.915
H11	0.892	-1.321	-0.915

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5332	1.5332	1.1086	1.1086	2.1972	2.1972	2.1905	2.1905	2.1905	2.1905
C2	1.5332		2.5543	2.1708	2.1708	1.1056	3.5200	1.1070	1.1070	2.8237	2.8237
C3	1.5332	2.5543		2.1708	2.1708	3.5200	1.1056	2.8237	2.8237	1.1070	1.1070
H4	1.1086	2.1708	2.1708		1.7700	2.5198	2.5198	2.5408	3.1004	3.1004	2.5408
H5	1.1086	2.1708	2.1708	1.7700		2.5198	2.5198	3.1004	2.5408	2.5408	3.1004
H6	2.1972	1.1056	3.5200	2.5198	2.5198		4.3724	1.7865	1.7865	3.8396	3.8396
H7	2.1972	3.5200	1.1056	2.5198	2.5198	4.3724		3.8396	3.8396	1.7865	1.7865
H8	2.1905	1.1070	2.8237	2.5408	3.1004	1.7865	3.8396		1.7835	3.1875	2.6418
H9	2.1905	1.1070	2.8237	3.1004	2.5408	1.7865	3.8396	1.7835		2.6418	3.1875
H10	2.1905	2.8237	1.1070	3.1004	2.5408	3.8396	1.7865	3.1875	2.6418		1.7835
H11	2.1905	2.8237	1.1070	2.5408	3.1004	3.8396	1.7865	2.6418	3.1875	1.7835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.723	C1	C2	H8	111.102
C1	C2	H9	111.102	C1	C3	H7	111.723
C1	C3	H10	111.102	C1	C3	H11	111.102
C2	C1	C3	112.816	C2	C1	H4	109.465
C2	C1	H5	109.465	C3	C1	H4	109.465
C3	C1	H5	109.465	H4	C1	H5	105.933
H6	C2	H8	107.693	H6	C2	H9	107.693
H7	C3	H10	107.693	H7	C3	H11	107.693
H8	C2	H9	107.327	H10	C3	H11	107.327

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: B97D3/cc-pVDZ

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	-0.067
2	C	-0.020
3	C	-0.020
4	H	0.009
5	H	0.009
6	H	0.012
7	H	0.012
8	H	0.016
9	H	0.016
10	H	0.016
11	H	0.016

<r²>	64.082
(<r²>)^1/2	8.005

All results from a given calculation for C3H8 (Propane)

using model chemistry: B97D3/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)