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	hartrees
Energy at 0K	-119.153602
Energy at 298.15K	-119.161943
HF Energy	-119.153602
Nuclear repulsion energy	82.166528

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	3097	3005	53.14	94.90	0.54	0.70
2	A₁	3025	2935	42.65	65.43	0.24	0.39
3	A₁	3024	2934	9.99	426.89	0.00	0.01
4	A₁	1487	1443	4.55	0.17	0.74	0.85
5	A₁	1465	1422	0.17	13.75	0.74	0.85
6	A₁	1399	1358	2.74	0.02	0.75	0.86
7	A₁	1166	1132	0.89	2.83	0.17	0.29
8	A₁	875	849	0.76	12.22	0.14	0.25
9	A₁	369	358	0.06	0.59	0.30	0.46
10	A₂	3083	2992	0.00	10.11	0.75	0.86
11	A₂	1462	1419	0.00	10.25	0.75	0.86
12	A₂	1302	1263	0.00	2.49	0.75	0.86
13	A₂	899	873	0.00	0.21	0.75	0.86
14	A₂	215	209	0.00	0.01	0.75	0.86
15	B₁	3094	3002	102.27	25.99	0.75	0.86
16	B₁	3049	2959	3.01	155.04	0.75	0.86
17	B₁	1480	1437	12.67	0.08	0.75	0.86
18	B₁	1199	1163	0.07	0.38	0.75	0.86
19	B₁	742	720	2.68	0.04	0.75	0.86
20	B₁	269	261	0.00	0.02	0.75	0.86
21	B₂	3094	3003	31.34	56.80	0.75	0.86
22	B₂	3020	2930	37.16	0.52	0.75	0.86
23	B₂	1468	1425	1.66	0.22	0.75	0.86
24	B₂	1385	1344	5.41	0.01	0.75	0.86
25	B₂	1348	1308	2.23	0.54	0.75	0.86
26	B₂	1064	1033	0.74	5.23	0.75	0.86
27	B₂	920	893	1.27	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.585
C2	0.000	1.278	-0.260
C3	0.000	-1.278	-0.260
H4	0.880	0.000	1.247
H5	-0.880	0.000	1.247
H6	0.000	2.177	0.372
H7	0.000	-2.177	0.372
H8	0.888	1.323	-0.908
H9	-0.888	1.323	-0.908
H10	-0.888	-1.323	-0.908
H11	0.888	-1.323	-0.908

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5318	1.5318	1.1013	1.1013	2.1878	2.1878	2.1842	2.1842	2.1842	2.1842
C2	1.5318		2.5554	2.1627	2.1627	1.0992	3.5124	1.1005	1.1005	2.8240	2.8240
C3	1.5318	2.5554		2.1627	2.1627	3.5124	1.0992	2.8240	2.8240	1.1005	1.1005
H4	1.1013	2.1627	2.1627		1.7609	2.5064	2.5064	2.5292	3.0860	3.0860	2.5292
H5	1.1013	2.1627	2.1627	1.7609		2.5064	2.5064	3.0860	2.5292	2.5292	3.0860
H6	2.1878	1.0992	3.5124	2.5064	2.5064		4.3548	1.7767	1.7767	3.8318	3.8318
H7	2.1878	3.5124	1.0992	2.5064	2.5064	4.3548		3.8318	3.8318	1.7767	1.7767
H8	2.1842	1.1005	2.8240	2.5292	3.0860	1.7767	3.8318		1.7755	3.1871	2.6468
H9	2.1842	1.1005	2.8240	3.0860	2.5292	1.7767	3.8318	1.7755		2.6468	3.1871
H10	2.1842	2.8240	1.1005	3.0860	2.5292	3.8318	1.7767	3.1871	2.6468		1.7755
H11	2.1842	2.8240	1.1005	2.5292	3.0860	3.8318	1.7767	2.6468	3.1871	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.455	C1	C2	H8	111.089
C1	C2	H9	111.089	C1	C3	H7	111.455
C1	C3	H10	111.089	C1	C3	H11	111.089
C2	C1	C3	113.046	C2	C1	H4	109.351
C2	C1	H5	109.351	C3	C1	H4	109.351
C3	C1	H5	109.351	H4	C1	H5	106.157
H6	C2	H8	107.743	H6	C2	H9	107.743
H7	C3	H10	107.743	H7	C3	H11	107.743
H8	C2	H9	107.545	H10	C3	H11	107.545

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: B3LYP/aug-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	0.832
2	C	0.825
3	C	0.825
4	H	-0.387
5	H	-0.387
6	H	-0.302
7	H	-0.302
8	H	-0.276
9	H	-0.276
10	H	-0.276
11	H	-0.276

<r²>	64.212
(<r²>)^1/2	8.013

All results from a given calculation for C3H8 (Propane)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)