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	hartrees
Energy at 0K	-119.193539
Energy at 298.15K	-119.201883
HF Energy	-119.193539
Nuclear repulsion energy	82.438653

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	3090	2978	61.86	94.49	0.56	0.72
2	A₁	3021	2912	29.40	241.73	0.00	0.00
3	A₁	3019	2909	23.22	188.77	0.09	0.17
4	A₁	1526	1470	4.67	3.90	0.74	0.85
5	A₁	1503	1449	0.01	27.21	0.75	0.85
6	A₁	1429	1377	2.37	0.43	0.69	0.82
7	A₁	1180	1137	1.13	2.04	0.32	0.48
8	A₁	871	840	0.71	11.24	0.22	0.36
9	A₁	355	342	0.03	0.37	0.20	0.34
10	A₂	3078	2966	0.00	9.35	0.75	0.86
11	A₂	1504	1449	0.00	23.00	0.75	0.86
12	A₂	1322	1274	0.00	7.95	0.75	0.86
13	A₂	908	875	0.00	0.03	0.75	0.86
14	A₂	221	213	0.00	0.02	0.75	0.86
15	B₁	3090	2978	114.39	30.19	0.75	0.86
16	B₁	3041	2931	3.48	168.10	0.75	0.86
17	B₁	1521	1466	12.65	0.00	0.75	0.86
18	B₁	1218	1174	0.08	0.00	0.75	0.86
19	B₁	745	718	2.62	0.22	0.75	0.86
20	B₁	267	258	0.00	0.00	0.75	0.86
21	B₂	3087	2975	34.71	59.85	0.75	0.86
22	B₂	3018	2908	39.73	1.36	0.75	0.86
23	B₂	1511	1456	1.74	0.52	0.75	0.86
24	B₂	1411	1360	2.93	0.68	0.75	0.86
25	B₂	1369	1319	4.28	0.00	0.75	0.86
26	B₂	1056	1017	0.87	6.25	0.75	0.86
27	B₂	928	894	1.39	0.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.587
C2	0.000	1.274	-0.260
C3	0.000	-1.274	-0.260
H4	0.877	0.000	1.244
H5	-0.877	0.000	1.244
H6	0.000	2.171	0.365
H7	0.000	-2.171	0.365
H8	0.883	1.315	-0.905
H9	-0.883	1.315	-0.905
H10	-0.883	-1.315	-0.905
H11	0.883	-1.315	-0.905

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5299	1.5299	1.0956	1.0956	2.1821	2.1821	2.1766	2.1766	2.1766	2.1766
C2	1.5299		2.5477	2.1574	2.1574	1.0935	3.5010	1.0945	1.0945	2.8108	2.8108
C3	1.5299	2.5477		2.1574	2.1574	3.5010	1.0935	2.8108	2.8108	1.0945	1.0945
H4	1.0956	2.1574	2.1574		1.7533	2.5006	2.5006	2.5200	3.0737	3.0737	2.5200
H5	1.0956	2.1574	2.1574	1.7533		2.5006	2.5006	3.0737	2.5200	2.5200	3.0737
H6	2.1821	1.0935	3.5010	2.5006	2.5006		4.3415	1.7680	1.7680	3.8142	3.8142
H7	2.1821	3.5010	1.0935	2.5006	2.5006	4.3415		3.8142	3.8142	1.7680	1.7680
H8	2.1766	1.0945	2.8108	2.5200	3.0737	1.7680	3.8142		1.7665	3.1690	2.6310
H9	2.1766	1.0945	2.8108	3.0737	2.5200	1.7680	3.8142	1.7665		2.6310	3.1690
H10	2.1766	2.8108	1.0945	3.0737	2.5200	3.8142	1.7680	3.1690	2.6310		1.7665
H11	2.1766	2.8108	1.0945	2.5200	3.0737	3.8142	1.7680	2.6310	3.1690	1.7665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.477	C1	C2	H8	110.980
C1	C2	H9	110.980	C1	C3	H7	111.477
C1	C3	H10	110.980	C1	C3	H11	110.980
C2	C1	C3	112.740	C2	C1	H4	109.401
C2	C1	H5	109.401	C3	C1	H4	109.401
C3	C1	H5	109.401	H4	C1	H5	106.289
H6	C2	H8	107.813	H6	C2	H9	107.813
H7	C3	H10	107.813	H7	C3	H11	107.813
H8	C2	H9	107.611	H10	C3	H11	107.611

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: TPSSh/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	-0.157
2	C	-0.317
3	C	-0.317
4	H	0.093
5	H	0.093
6	H	0.110
7	H	0.110
8	H	0.096
9	H	0.096
10	H	0.096
11	H	0.096

<r²>	63.656
(<r²>)^1/2	7.978

All results from a given calculation for C3H8 (Propane)

using model chemistry: TPSSh/TZVP

States and conformations

All results from a given calculation for C₃H₈ (Propane)