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	hartrees
Energy at 0K	-119.110019
Energy at 298.15K	-119.118350
HF Energy	-119.110019
Nuclear repulsion energy	82.276062

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	3046	3002	62.81	98.05	0.57	0.73
2	A₁	2975	2932	40.08	191.86	0.01	0.02
3	A₁	2969	2926	17.27	253.22	0.06	0.12
4	A₁	1488	1467	5.23	3.10	0.74	0.85
5	A₁	1468	1446	0.00	28.29	0.75	0.86
6	A₁	1397	1377	2.68	0.48	0.75	0.85
7	A₁	1156	1139	1.26	1.69	0.32	0.48
8	A₁	855	843	0.83	10.14	0.23	0.38
9	A₁	367	362	0.05	0.38	0.18	0.31
10	A₂	3033	2989	0.00	10.06	0.75	0.86
11	A₂	1466	1445	0.00	23.14	0.75	0.86
12	A₂	1297	1278	0.00	7.56	0.75	0.86
13	A₂	901	888	0.00	0.04	0.75	0.86
14	A₂	220	216	0.00	0.02	0.75	0.86
15	B₁	3044	3000	116.55	33.68	0.75	0.86
16	B₁	2993	2950	4.48	171.20	0.75	0.86
17	B₁	1484	1463	13.36	0.01	0.75	0.86
18	B₁	1192	1174	0.15	0.01	0.75	0.86
19	B₁	744	733	3.14	0.24	0.75	0.86
20	B₁	272	268	0.00	0.00	0.75	0.86
21	B₂	3043	2999	35.35	61.31	0.75	0.86
22	B₂	2971	2928	43.10	0.97	0.75	0.86
23	B₂	1473	1452	1.98	0.65	0.75	0.86
24	B₂	1378	1358	3.77	0.94	0.75	0.86
25	B₂	1342	1323	3.97	0.00	0.75	0.86
26	B₂	1036	1021	1.18	5.56	0.75	0.86
27	B₂	918	905	1.45	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.588
C2	0.000	1.276	-0.260
C3	0.000	-1.276	-0.260
H4	0.878	0.000	1.248
H5	-0.878	0.000	1.248
H6	0.000	2.176	0.365
H7	0.000	-2.176	0.365
H8	0.885	1.317	-0.908
H9	-0.885	1.317	-0.908
H10	-0.885	-1.317	-0.908
H11	0.885	-1.317	-0.908

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5319	1.5319	1.0988	1.0988	2.1878	2.1878	2.1806	2.1806	2.1806	2.1806
C2	1.5319		2.5514	2.1620	2.1620	1.0964	3.5083	1.0975	1.0975	2.8152	2.8152
C3	1.5319	2.5514		2.1620	2.1620	3.5083	1.0964	2.8152	2.8152	1.0975	1.0975
H4	1.0988	2.1620	2.1620		1.7566	2.5076	2.5076	2.5264	3.0810	3.0810	2.5264
H5	1.0988	2.1620	2.1620	1.7566		2.5076	2.5076	3.0810	2.5264	2.5264	3.0810
H6	2.1878	1.0964	3.5083	2.5076	2.5076		4.3528	1.7726	1.7726	3.8220	3.8220
H7	2.1878	3.5083	1.0964	2.5076	2.5076	4.3528		3.8220	3.8220	1.7726	1.7726
H8	2.1806	1.0975	2.8152	2.5264	3.0810	1.7726	3.8220		1.7702	3.1736	2.6341
H9	2.1806	1.0975	2.8152	3.0810	2.5264	1.7726	3.8220	1.7702		2.6341	3.1736
H10	2.1806	2.8152	1.0975	3.0810	2.5264	3.8220	1.7726	3.1736	2.6341		1.7702
H11	2.1806	2.8152	1.0975	2.5264	3.0810	3.8220	1.7726	2.6341	3.1736	1.7702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.617	C1	C2	H8	110.980
C1	C2	H9	110.980	C1	C3	H7	111.617
C1	C3	H10	110.980	C1	C3	H11	110.980
C2	C1	C3	112.769	C2	C1	H4	109.431
C2	C1	H5	109.431	C3	C1	H4	109.431
C3	C1	H5	109.431	H4	C1	H5	106.132
H6	C2	H8	107.792	H6	C2	H9	107.792
H7	C3	H10	107.792	H7	C3	H11	107.792
H8	C2	H9	107.504	H10	C3	H11	107.504

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: B97D3/TZVP

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	-0.163
2	C	-0.329
3	C	-0.329
4	H	0.098
5	H	0.098
6	H	0.113
7	H	0.113
8	H	0.100
9	H	0.100
10	H	0.100
11	H	0.100

<r²>	63.919
(<r²>)^1/2	7.995

All results from a given calculation for C3H8 (Propane)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₃H₈ (Propane)