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	hartrees
Energy at 0K	-119.149328
Energy at 298.15K	-119.157704
HF Energy	-119.149328
Nuclear repulsion energy	82.752745

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	3119	3119	47.98	89.79	0.52	0.68
2	A₁	3044	3044	30.94	128.52	0.11	0.20
3	A₁	3040	3040	19.58	356.45	0.00	0.00
4	A₁	1518	1518	6.41	0.53	0.75	0.86
5	A₁	1499	1499	0.01	12.23	0.75	0.86
6	A₁	1427	1427	3.47	0.01	0.64	0.78
7	A₁	1186	1186	1.17	2.57	0.15	0.26
8	A₁	887	887	0.88	11.86	0.14	0.24
9	A₁	374	374	0.07	0.54	0.30	0.46
10	A₂	3104	3104	0.00	9.26	0.75	0.86
11	A₂	1496	1496	0.00	9.28	0.75	0.86
12	A₂	1325	1325	0.00	2.42	0.75	0.86
13	A₂	918	918	0.00	0.16	0.75	0.86
14	A₂	220	220	0.00	0.01	0.75	0.86
15	B₁	3114	3114	94.10	23.29	0.75	0.86
16	B₁	3071	3071	2.24	145.12	0.75	0.86
17	B₁	1514	1514	14.70	0.07	0.75	0.86
18	B₁	1221	1221	0.15	0.23	0.75	0.86
19	B₁	755	755	3.30	0.03	0.75	0.86
20	B₁	276	276	0.00	0.01	0.75	0.86
21	B₂	3116	3116	29.23	51.96	0.75	0.86
22	B₂	3038	3038	35.21	0.62	0.75	0.86
23	B₂	1502	1502	2.31	0.17	0.75	0.86
24	B₂	1414	1414	6.11	0.01	0.75	0.86
25	B₂	1375	1375	1.16	0.40	0.75	0.86
26	B₂	1074	1074	0.75	4.73	0.75	0.86
27	B₂	940	940	1.78	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.587
C2	0.000	1.267	-0.259
C3	0.000	-1.267	-0.259
H4	0.874	0.000	1.242
H5	-0.874	0.000	1.242
H6	0.000	2.164	0.361
H7	0.000	-2.164	0.361
H8	0.881	1.306	-0.903
H9	-0.881	1.306	-0.903
H10	-0.881	-1.306	-0.903
H11	0.881	-1.306	-0.903

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5237	1.5237	1.0923	1.0923	2.1754	2.1754	2.1680	2.1680	2.1680	2.1680
C2	1.5237		2.5343	2.1503	2.1503	1.0902	3.4865	1.0916	1.0916	2.7945	2.7945
C3	1.5237	2.5343		2.1503	2.1503	3.4865	1.0902	2.7945	2.7945	1.0916	1.0916
H4	1.0923	2.1503	2.1503		1.7475	2.4943	2.4943	2.5115	3.0636	3.0636	2.5115
H5	1.0923	2.1503	2.1503	1.7475		2.4943	2.4943	3.0636	2.5115	2.5115	3.0636
H6	2.1754	1.0902	3.4865	2.4943	2.4943		4.3273	1.7635	1.7635	3.7960	3.7960
H7	2.1754	3.4865	1.0902	2.4943	2.4943	4.3273		3.7960	3.7960	1.7635	1.7635
H8	2.1680	1.0916	2.7945	2.5115	3.0636	1.7635	3.7960		1.7613	3.1497	2.6112
H9	2.1680	1.0916	2.7945	3.0636	2.5115	1.7635	3.7960	1.7613		2.6112	3.1497
H10	2.1680	2.7945	1.0916	3.0636	2.5115	3.7960	1.7635	3.1497	2.6112		1.7613
H11	2.1680	2.7945	1.0916	2.5115	3.0636	3.7960	1.7635	2.6112	3.1497	1.7613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.591	C1	C2	H8	110.907
C1	C2	H9	110.907	C1	C3	H7	111.591
C1	C3	H10	110.907	C1	C3	H11	110.907
C2	C1	C3	112.537	C2	C1	H4	109.464
C2	C1	H5	109.464	C3	C1	H4	109.464
C3	C1	H5	109.464	H4	C1	H5	106.250
H6	C2	H8	107.859	H6	C2	H9	107.859
H7	C3	H10	107.859	H7	C3	H11	107.859
H8	C2	H9	107.552	H10	C3	H11	107.552

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: wB97X-D/daug-cc-pVTZ

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	0.031
2	C	-1.531
3	C	-1.531
4	H	0.420
5	H	0.420
6	H	0.304
7	H	0.304
8	H	0.395
9	H	0.395
10	H	0.395
11	H	0.395

<r²>	63.158
(<r²>)^1/2	7.947

All results from a given calculation for C3H8 (Propane)

using model chemistry: wB97X-D/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)