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	hartrees
Energy at 0K	-119.124732
Energy at 298.15K	-119.133096
HF Energy	-119.124732
Nuclear repulsion energy	82.613822

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	3139	2997	42.95	82.33	0.61	0.76
2	A₁	3055	2917	37.75	78.83	0.03	0.06
3	A₁	3053	2915	6.89	231.67	0.05	0.09
4	A₁	1515	1446	3.72	6.68	0.74	0.85
5	A₁	1491	1424	0.00	30.94	0.75	0.86
6	A₁	1421	1357	2.20	1.66	0.70	0.83
7	A₁	1182	1129	1.31	2.47	0.33	0.49
8	A₁	893	853	0.96	10.10	0.23	0.38
9	A₁	363	347	0.18	0.24	0.19	0.32
10	A₂	3127	2985	0.00	7.55	0.75	0.86
11	A₂	1491	1424	0.00	30.21	0.75	0.86
12	A₂	1320	1261	0.00	8.64	0.75	0.86
13	A₂	908	867	0.00	0.00	0.75	0.86
14	A₂	225	214	0.00	0.00	0.75	0.86
15	B₁	3136	2994	81.01	33.08	0.75	0.86
16	B₁	3086	2946	4.50	139.27	0.75	0.86
17	B₁	1510	1442	11.46	0.05	0.75	0.86
18	B₁	1216	1161	0.33	0.57	0.75	0.86
19	B₁	749	715	4.10	0.09	0.75	0.86
20	B₁	274	261	0.00	0.00	0.75	0.86
21	B₂	3137	2994	24.22	53.84	0.75	0.86
22	B₂	3052	2914	33.21	1.26	0.75	0.86
23	B₂	1499	1432	1.48	0.48	0.75	0.86
24	B₂	1406	1343	4.80	3.45	0.75	0.86
25	B₂	1367	1305	2.81	0.00	0.75	0.86
26	B₂	1083	1034	0.40	5.75	0.75	0.86
27	B₂	930	888	2.29	0.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.585
C2	0.000	1.269	-0.259
C3	0.000	-1.269	-0.259
H4	0.875	0.000	1.244
H5	-0.875	0.000	1.244
H6	0.000	2.167	0.365
H7	0.000	-2.167	0.365
H8	0.882	1.313	-0.905
H9	-0.882	1.313	-0.905
H10	-0.882	-1.313	-0.905
H11	0.882	-1.313	-0.905

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5239	1.5239	1.0958	1.0958	2.1785	2.1785	2.1727	2.1727	2.1727	2.1727
C2	1.5239		2.5387	2.1531	2.1531	1.0931	3.4928	1.0944	1.0944	2.8043	2.8043
C3	1.5239	2.5387		2.1531	2.1531	3.4928	1.0931	2.8043	2.8043	1.0944	1.0944
H4	1.0958	2.1531	2.1531		1.7499	2.4974	2.4974	2.5187	3.0709	3.0709	2.5187
H5	1.0958	2.1531	2.1531	1.7499		2.4974	2.4974	3.0709	2.5187	2.5187	3.0709
H6	2.1785	1.0931	3.4928	2.4974	2.4974		4.3348	1.7664	1.7664	3.8082	3.8082
H7	2.1785	3.4928	1.0931	2.4974	2.4974	4.3348		3.8082	3.8082	1.7664	1.7664
H8	2.1727	1.0944	2.8043	2.5187	3.0709	1.7664	3.8082		1.7640	3.1633	2.6258
H9	2.1727	1.0944	2.8043	3.0709	2.5187	1.7664	3.8082	1.7640		2.6258	3.1633
H10	2.1727	2.8043	1.0944	3.0709	2.5187	3.8082	1.7664	3.1633	2.6258		1.7640
H11	2.1727	2.8043	1.0944	2.5187	3.0709	3.8082	1.7664	2.6258	3.1633	1.7640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.642	C1	C2	H8	111.099
C1	C2	H9	111.099	C1	C3	H7	111.642
C1	C3	H10	111.099	C1	C3	H11	111.099
C2	C1	C3	112.807	C2	C1	H4	109.459
C2	C1	H5	109.459	C3	C1	H4	109.459
C3	C1	H5	109.459	H4	C1	H5	105.969
H6	C2	H8	107.705	H6	C2	H9	107.705
H7	C3	H10	107.705	H7	C3	H11	107.705
H8	C2	H9	107.397	H10	C3	H11	107.397

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.218
2	C	-0.433
3	C	-0.433
4	H	0.126
5	H	0.126
6	H	0.138
7	H	0.138
8	H	0.139
9	H	0.139
10	H	0.139
11	H	0.139

<r²>	63.060
(<r²>)^1/2	7.941

All results from a given calculation for C3H8 (Propane)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₈ (Propane)