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	hartrees
Energy at 0K	-119.056352
Energy at 298.15K	-119.064732
HF Energy	-119.056352
Nuclear repulsion energy	82.695491

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	3153	3010	48.47	86.19	0.61	0.76
2	A₁	3071	2933	35.47	111.89	0.01	0.02
3	A₁	3070	2931	12.66	196.59	0.07	0.13
4	A₁	1543	1473	4.30	8.86	0.74	0.85
5	A₁	1520	1451	0.00	39.08	0.75	0.86
6	A₁	1447	1381	2.70	2.48	0.74	0.85
7	A₁	1192	1138	1.34	3.22	0.49	0.65
8	A₁	900	859	1.05	10.06	0.28	0.44
9	A₁	362	346	0.13	0.22	0.14	0.24
10	A₂	3141	2999	0.00	7.53	0.75	0.86
11	A₂	1520	1451	0.00	37.72	0.75	0.86
12	A₂	1332	1271	0.00	11.93	0.75	0.86
13	A₂	918	876	0.00	0.01	0.75	0.86
14	A₂	227	217	0.00	0.00	0.75	0.86
15	B₁	3150	3008	93.44	35.33	0.75	0.86
16	B₁	3102	2962	5.07	146.87	0.75	0.86
17	B₁	1538	1468	13.25	0.11	0.75	0.86
18	B₁	1226	1171	0.30	0.85	0.75	0.86
19	B₁	754	720	4.20	0.15	0.75	0.86
20	B₁	276	264	0.00	0.00	0.75	0.86
21	B₂	3151	3008	27.57	56.36	0.75	0.86
22	B₂	3068	2930	34.48	1.73	0.75	0.86
23	B₂	1528	1459	1.94	0.45	0.75	0.86
24	B₂	1434	1369	5.38	5.10	0.75	0.86
25	B₂	1383	1320	2.74	0.02	0.75	0.86
26	B₂	1091	1042	0.28	6.38	0.75	0.86
27	B₂	939	897	2.92	0.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.585
C2	0.000	1.267	-0.259
C3	0.000	-1.267	-0.259
H4	0.875	0.000	1.244
H5	-0.875	0.000	1.244
H6	0.000	2.166	0.363
H7	0.000	-2.166	0.363
H8	0.882	1.309	-0.905
H9	-0.882	1.309	-0.905
H10	-0.882	-1.309	-0.905
H11	0.882	-1.309	-0.905

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5220	1.5220	1.0954	1.0954	2.1771	2.1771	2.1703	2.1703	2.1703	2.1703
C2	1.5220		2.5337	2.1512	2.1512	1.0931	3.4885	1.0942	1.0942	2.7983	2.7983
C3	1.5220	2.5337		2.1512	2.1512	3.4885	1.0931	2.7983	2.7983	1.0942	1.0942
H4	1.0954	2.1512	2.1512		1.7502	2.4963	2.4963	2.5159	3.0687	3.0687	2.5159
H5	1.0954	2.1512	2.1512	1.7502		2.4963	2.4963	3.0687	2.5159	2.5159	3.0687
H6	2.1771	1.0931	3.4885	2.4963	2.4963		4.3315	1.7663	1.7663	3.8026	3.8026
H7	2.1771	3.4885	1.0931	2.4963	2.4963	4.3315		3.8026	3.8026	1.7663	1.7663
H8	2.1703	1.0942	2.7983	2.5159	3.0687	1.7663	3.8026		1.7641	3.1568	2.6180
H9	2.1703	1.0942	2.7983	3.0687	2.5159	1.7663	3.8026	1.7641		2.6180	3.1568
H10	2.1703	2.7983	1.0942	3.0687	2.5159	3.8026	1.7663	3.1568	2.6180		1.7641
H11	2.1703	2.7983	1.0942	2.5159	3.0687	3.8026	1.7663	2.6180	3.1568	1.7641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.667	C1	C2	H8	111.058
C1	C2	H9	111.058	C1	C3	H7	111.667
C1	C3	H10	111.058	C1	C3	H11	111.058
C2	C1	C3	112.687	C2	C1	H4	109.473
C2	C1	H5	109.473	C3	C1	H4	109.473
C3	C1	H5	109.473	H4	C1	H5	106.044
H6	C2	H8	107.716	H6	C2	H9	107.716
H7	C3	H10	107.716	H7	C3	H11	107.716
H8	C2	H9	107.437	H10	C3	H11	107.437

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: B1B95/6-31G**

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	-0.297
2	C	-0.484
3	C	-0.484
4	H	0.155
5	H	0.155
6	H	0.160
7	H	0.160
8	H	0.158
9	H	0.158
10	H	0.158
11	H	0.158

<r²>	62.989
(<r²>)^1/2	7.937

All results from a given calculation for C3H8 (Propane)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for C₃H₈ (Propane)