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	hartrees
Energy at 0K	-118.966848
Energy at 298.15K	-118.975106
HF Energy	-118.966848
Nuclear repulsion energy	81.920672

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	3047	3028	45.60	101.15	0.55	0.71
2	A₁	2966	2948	49.34	30.80	0.57	0.72
3	A₁	2962	2944	3.52	498.04	0.00	0.01
4	A₁	1436	1427	5.02	0.49	0.73	0.85
5	A₁	1414	1406	0.03	13.41	0.74	0.85
6	A₁	1347	1339	2.98	0.10	0.41	0.58
7	A₁	1129	1122	0.83	2.82	0.19	0.32
8	A₁	865	860	1.04	10.24	0.14	0.25
9	A₁	359	357	0.09	0.56	0.33	0.49
10	A₂	3032	3014	0.00	11.34	0.75	0.86
11	A₂	1411	1403	0.00	10.33	0.75	0.86
12	A₂	1259	1252	0.00	2.19	0.75	0.86
13	A₂	869	864	0.00	0.28	0.75	0.86
14	A₂	212	211	0.00	0.01	0.75	0.86
15	B₁	3041	3023	90.14	29.23	0.75	0.86
16	B₁	2995	2977	3.30	159.52	0.75	0.86
17	B₁	1431	1422	13.61	0.09	0.75	0.86
18	B₁	1155	1148	0.12	0.63	0.75	0.86
19	B₁	719	715	3.31	0.05	0.75	0.86
20	B₁	263	261	0.00	0.03	0.75	0.86
21	B₂	3045	3026	28.00	58.06	0.75	0.86
22	B₂	2960	2942	37.49	0.23	0.75	0.86
23	B₂	1418	1410	1.80	0.31	0.75	0.86
24	B₂	1334	1325	6.52	0.01	0.75	0.86
25	B₂	1296	1288	1.77	0.50	0.75	0.86
26	B₂	1053	1047	0.66	4.24	0.75	0.86
27	B₂	889	883	1.68	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.586
C2	0.000	1.278	-0.260
C3	0.000	-1.278	-0.260
H4	0.886	0.000	1.253
H5	-0.886	0.000	1.253
H6	0.000	2.186	0.373
H7	0.000	-2.186	0.373
H8	0.893	1.324	-0.914
H9	-0.893	1.324	-0.914
H10	-0.893	-1.324	-0.914
H11	0.893	-1.324	-0.914

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5327	1.5327	1.1088	1.1088	2.1959	2.1959	2.1905	2.1905	2.1905	2.1905
C2	1.5327		2.5562	2.1696	2.1696	1.1062	3.5209	1.1076	1.1076	2.8272	2.8272
C3	1.5327	2.5562		2.1696	2.1696	3.5209	1.1062	2.8272	2.8272	1.1076	1.1076
H4	1.1088	2.1696	2.1696		1.7711	2.5172	2.5172	2.5393	3.1001	3.1001	2.5393
H5	1.1088	2.1696	2.1696	1.7711		2.5172	2.5172	3.1001	2.5393	2.5393	3.1001
H6	2.1959	1.1062	3.5209	2.5172	2.5172		4.3711	1.7875	1.7875	3.8426	3.8426
H7	2.1959	3.5209	1.1062	2.5172	2.5172	4.3711		3.8426	3.8426	1.7875	1.7875
H8	2.1905	1.1076	2.8272	2.5393	3.1001	1.7875	3.8426		1.7856	3.1930	2.6471
H9	2.1905	1.1076	2.8272	3.1001	2.5393	1.7875	3.8426	1.7856		2.6471	3.1930
H10	2.1905	2.8272	1.1076	3.1001	2.5393	3.8426	1.7875	3.1930	2.6471		1.7856
H11	2.1905	2.8272	1.1076	2.5393	3.1001	3.8426	1.7875	2.6471	3.1930	1.7856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.620	C1	C2	H8	111.104
C1	C2	H9	111.104	C1	C3	H7	111.620
C1	C3	H10	111.104	C1	C3	H11	111.104
C2	C1	C3	113.001	C2	C1	H4	109.398
C2	C1	H5	109.398	C3	C1	H4	109.398
C3	C1	H5	109.398	H4	C1	H5	106.008
H6	C2	H8	107.696	H6	C2	H9	107.696
H7	C3	H10	107.696	H7	C3	H11	107.696
H8	C2	H9	107.428	H10	C3	H11	107.428

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: PBEPBE/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	0.664
2	C	0.609
3	C	0.609
4	H	-0.309
5	H	-0.309
6	H	-0.233
7	H	-0.233
8	H	-0.199
9	H	-0.199
10	H	-0.199
11	H	-0.199

<r²>	64.438
(<r²>)^1/2	8.027

All results from a given calculation for C3H8 (Propane)

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₈ (Propane)