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	hartrees
Energy at 0K	-119.188399
Energy at 298.15K	-119.196755
HF Energy	-119.188399
Nuclear repulsion energy	82.523810

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	3080	2978	52.49	93.14	0.53	0.69
2	A₁	3016	2917	25.86	266.73	0.00	0.00
3	A₁	3009	2909	22.32	173.60	0.09	0.16
4	A₁	1515	1465	5.89	0.72	0.75	0.86
5	A₁	1494	1444	0.01	13.02	0.74	0.85
6	A₁	1423	1376	2.56	0.02	0.01	0.01
7	A₁	1176	1137	1.13	2.12	0.16	0.28
8	A₁	869	840	0.74	11.78	0.15	0.26
9	A₁	367	355	0.07	0.54	0.31	0.47
10	A₂	3067	2966	0.00	10.11	0.75	0.86
11	A₂	1492	1443	0.00	9.99	0.75	0.86
12	A₂	1316	1273	0.00	2.65	0.75	0.86
13	A₂	911	881	0.00	0.19	0.75	0.86
14	A₂	220	213	0.00	0.02	0.75	0.86
15	B₁	3078	2977	95.56	30.06	0.75	0.86
16	B₁	3028	2928	4.10	145.33	0.75	0.86
17	B₁	1509	1459	13.90	0.07	0.75	0.86
18	B₁	1214	1173	0.07	0.14	0.75	0.86
19	B₁	751	726	2.95	0.04	0.75	0.86
20	B₁	268	259	0.00	0.02	0.75	0.86
21	B₂	3077	2976	30.29	55.22	0.75	0.86
22	B₂	3012	2913	36.18	0.56	0.75	0.86
23	B₂	1499	1449	2.27	0.18	0.75	0.86
24	B₂	1405	1358	3.71	0.00	0.75	0.86
25	B₂	1368	1323	3.26	0.37	0.75	0.86
26	B₂	1054	1020	1.08	5.21	0.75	0.86
27	B₂	932	901	1.41	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.585
C2	0.000	1.274	-0.259
C3	0.000	-1.274	-0.259
H4	0.874	0.000	1.243
H5	-0.874	0.000	1.243
H6	0.000	2.169	0.365
H7	0.000	-2.169	0.365
H8	0.881	1.319	-0.904
H9	-0.881	1.319	-0.904
H10	-0.881	-1.319	-0.904
H11	0.881	-1.319	-0.904

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5285	1.5285	1.0935	1.0935	2.1804	2.1804	2.1754	2.1754	2.1754	2.1754
C2	1.5285		2.5483	2.1547	2.1547	1.0911	3.4995	1.0922	1.0922	2.8136	2.8136
C3	1.5285	2.5483		2.1547	2.1547	3.4995	1.0911	2.8136	2.8136	1.0922	1.0922
H4	1.0935	2.1547	2.1547		1.7471	2.4980	2.4980	2.5195	3.0700	3.0700	2.5195
H5	1.0935	2.1547	2.1547	1.7471		2.4980	2.4980	3.0700	2.5195	2.5195	3.0700
H6	2.1804	1.0911	3.4995	2.4980	2.4980		4.3385	1.7626	1.7626	3.8149	3.8149
H7	2.1804	3.4995	1.0911	2.4980	2.4980	4.3385		3.8149	3.8149	1.7626	1.7626
H8	2.1754	1.0922	2.8136	2.5195	3.0700	1.7626	3.8149		1.7613	3.1722	2.6383
H9	2.1754	1.0922	2.8136	3.0700	2.5195	1.7626	3.8149	1.7613		2.6383	3.1722
H10	2.1754	2.8136	1.0922	3.0700	2.5195	3.8149	1.7626	3.1722	2.6383		1.7613
H11	2.1754	2.8136	1.0922	2.5195	3.0700	3.8149	1.7626	2.6383	3.1722	1.7613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.592	C1	C2	H8	111.117
C1	C2	H9	111.117	C1	C3	H7	111.592
C1	C3	H10	111.117	C1	C3	H11	111.117
C2	C1	C3	112.938	C2	C1	H4	109.406
C2	C1	H5	109.406	C3	C1	H4	109.406
C3	C1	H5	109.406	H4	C1	H5	106.046
H6	C2	H8	107.675	H6	C2	H9	107.675
H7	C3	H10	107.675	H7	C3	H11	107.675
H8	C2	H9	107.472	H10	C3	H11	107.472

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: B3LYP/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	-0.218
2	C	-0.463
3	C	-0.463
4	H	0.139
5	H	0.139
6	H	0.138
7	H	0.138
8	H	0.148
9	H	0.148
10	H	0.148
11	H	0.148

<r²>	63.764
(<r²>)^1/2	7.985

All results from a given calculation for C3H8 (Propane)

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₈ (Propane)