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	hartrees
Energy at 0K	-117.691304
Energy at 298.15K	-117.699476
HF Energy	-117.691304
Nuclear repulsion energy	81.236245

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	3408	3408	7.28	35.94	0.72	0.83
2	A₁	3263	3263	8.13	28.78	0.20	0.34
3	A₁	3234	3234	1.92	90.22	0.00	0.01
4	A₁	1672	1672	2.17	8.48	0.74	0.85
5	A₁	1638	1638	0.11	33.30	0.75	0.86
6	A₁	1555	1555	0.37	3.91	0.61	0.76
7	A₁	1253	1253	3.07	4.85	0.55	0.71
8	A₁	930	930	1.10	8.62	0.28	0.44
9	A₁	379	379	0.38	0.26	0.31	0.48
10	A₂	3405	3405	0.00	3.08	0.75	0.86
11	A₂	1654	1654	0.00	30.87	0.75	0.86
12	A₂	1399	1399	0.00	14.76	0.75	0.86
13	A₂	980	980	0.00	0.01	0.75	0.86
14	A₂	214	214	0.00	0.00	0.75	0.86
15	B₁	3410	3410	13.98	21.51	0.75	0.86
16	B₁	3365	3365	2.18	52.98	0.75	0.86
17	B₁	1662	1662	5.52	0.82	0.75	0.86
18	B₁	1302	1302	0.95	3.47	0.75	0.86
19	B₁	797	797	6.48	0.02	0.75	0.86
20	B₁	258	258	0.00	0.01	0.75	0.86
21	B₂	3405	3405	2.70	22.31	0.75	0.86
22	B₂	3235	3235	7.18	2.02	0.75	0.86
23	B₂	1661	1661	0.73	0.01	0.75	0.86
24	B₂	1540	1540	0.20	7.05	0.75	0.86
25	B₂	1473	1473	7.13	0.65	0.75	0.86
26	B₂	1126	1126	0.46	6.48	0.75	0.86
27	B₂	1004	1004	2.99	0.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.601
C2	0.000	1.294	-0.268
C3	0.000	-1.294	-0.268
H4	0.893	0.000	1.260
H5	-0.893	0.000	1.260
H6	0.000	2.196	0.374
H7	0.000	-2.196	0.374
H8	0.896	1.328	-0.916
H9	-0.896	1.328	-0.916
H10	-0.896	-1.328	-0.916
H11	0.896	-1.328	-0.916

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5585	1.5585	1.1099	1.1099	2.2077	2.2077	2.2060	2.2060	2.2060	2.2060
C2	1.5585		2.5881	2.1921	2.1921	1.1066	3.5484	1.1065	1.1065	2.8455	2.8455
C3	1.5585	2.5881		2.1921	2.1921	3.5484	1.1066	2.8455	2.8455	1.1065	1.1065
H4	1.1099	2.1921	2.1921		1.7864	2.5310	2.5310	2.5488	3.1142	3.1142	2.5488
H5	1.1099	2.1921	2.1921	1.7864		2.5310	2.5310	3.1142	2.5488	2.5488	3.1142
H6	2.2077	1.1066	3.5484	2.5310	2.5310		4.3920	1.7943	1.7943	3.8577	3.8577
H7	2.2077	3.5484	1.1066	2.5310	2.5310	4.3920		3.8577	3.8577	1.7943	1.7943
H8	2.2060	1.1065	2.8455	2.5488	3.1142	1.7943	3.8577		1.7922	3.2036	2.6553
H9	2.2060	1.1065	2.8455	3.1142	2.5488	1.7943	3.8577	1.7922		2.6553	3.2036
H10	2.2060	2.8455	1.1065	3.1142	2.5488	3.8577	1.7943	3.2036	2.6553		1.7922
H11	2.2060	2.8455	1.1065	2.5488	3.1142	3.8577	1.7943	2.6553	3.2036	1.7922

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.726	C1	C2	H8	110.592
C1	C2	H9	110.592	C1	C3	H7	110.726
C1	C3	H10	110.592	C1	C3	H11	110.592
C2	C1	C3	112.263	C2	C1	H4	109.319
C2	C1	H5	109.319	C3	C1	H4	109.319
C3	C1	H5	109.319	H4	C1	H5	107.169
H6	C2	H8	108.340	H6	C2	H9	108.340
H7	C3	H10	108.340	H7	C3	H11	108.340
H8	C2	H9	108.163	H10	C3	H11	108.163

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: B97D3/STO-3G

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	-0.122
2	C	-0.211
3	C	-0.211
4	H	0.066
5	H	0.066
6	H	0.069
7	H	0.069
8	H	0.068
9	H	0.068
10	H	0.068
11	H	0.068

<r²>	64.024
(<r²>)^1/2	8.002

All results from a given calculation for C3H8 (Propane)

using model chemistry: B97D3/STO-3G

States and conformations

All results from a given calculation for C₃H₈ (Propane)