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	hartrees
Energy at 0K	-118.896725
Energy at 298.15K	-118.905154
HF Energy	-118.803612
Nuclear repulsion energy	82.109931

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	3136	3136	59.10	81.76	0.62	0.76
2	A₁	3055	3055	9.80	251.24	0.01	0.01
3	A₁	3051	3051	41.31	55.31	0.31	0.47
4	A₁	1576	1576	5.41	6.19	0.73	0.84
5	A₁	1559	1559	0.01	49.66	0.75	0.86
6	A₁	1485	1485	3.14	2.65	0.69	0.82
7	A₁	1221	1221	1.77	5.31	0.57	0.73
8	A₁	889	889	0.89	12.01	0.26	0.42
9	A₁	379	379	0.17	0.27	0.09	0.16
10	A₂	3124	3124	0.00	6.05	0.75	0.86
11	A₂	1555	1555	0.00	43.03	0.75	0.86
12	A₂	1357	1357	0.00	16.54	0.75	0.86
13	A₂	952	952	0.00	0.04	0.75	0.86
14	A₂	224	224	0.00	0.00	0.75	0.86
15	B₁	3136	3136	111.42	37.24	0.75	0.86
16	B₁	3082	3082	7.20	142.00	0.75	0.86
17	B₁	1570	1570	13.34	0.13	0.75	0.86
18	B₁	1269	1269	0.35	1.10	0.75	0.86
19	B₁	782	782	4.35	0.19	0.75	0.86
20	B₁	273	273	0.00	0.01	0.75	0.86
21	B₂	3132	3132	32.30	54.73	0.75	0.86
22	B₂	3052	3052	37.69	2.87	0.75	0.86
23	B₂	1561	1561	2.97	0.29	0.75	0.86
24	B₂	1467	1467	3.87	4.53	0.75	0.86
25	B₂	1420	1420	4.17	1.65	0.75	0.86
26	B₂	1089	1089	1.12	6.55	0.75	0.86
27	B₂	969	969	2.82	0.67	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.591
C2	0.000	1.281	-0.262
C3	0.000	-1.281	-0.262
H4	0.879	0.000	1.249
H5	-0.879	0.000	1.249
H6	0.000	2.179	0.365
H7	0.000	-2.179	0.365
H8	0.885	1.320	-0.908
H9	-0.885	1.320	-0.908
H10	-0.885	-1.320	-0.908
H11	0.885	-1.320	-0.908

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5385	1.5385	1.0982	1.0982	2.1909	2.1909	2.1843	2.1843	2.1843	2.1843
C2	1.5385		2.5613	2.1671	2.1671	1.0956	3.5162	1.0966	1.0966	2.8220	2.8220
C3	1.5385	2.5613		2.1671	2.1671	3.5162	1.0956	2.8220	2.8220	1.0966	1.0966
H4	1.0982	2.1671	2.1671		1.7576	2.5108	2.5108	2.5287	3.0834	3.0834	2.5287
H5	1.0982	2.1671	2.1671	1.7576		2.5108	2.5108	3.0834	2.5287	2.5287	3.0834
H6	2.1909	1.0956	3.5162	2.5108	2.5108		4.3585	1.7724	1.7724	3.8271	3.8271
H7	2.1909	3.5162	1.0956	2.5108	2.5108	4.3585		3.8271	3.8271	1.7724	1.7724
H8	2.1843	1.0966	2.8220	2.5287	3.0834	1.7724	3.8271		1.7710	3.1788	2.6398
H9	2.1843	1.0966	2.8220	3.0834	2.5287	1.7724	3.8271	1.7710		2.6398	3.1788
H10	2.1843	2.8220	1.0966	3.0834	2.5287	3.8271	1.7724	3.1788	2.6398		1.7710
H11	2.1843	2.8220	1.0966	2.5287	3.0834	3.8271	1.7724	2.6398	3.1788	1.7710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.451	C1	C2	H8	110.862
C1	C2	H9	110.862	C1	C3	H7	111.451
C1	C3	H10	110.862	C1	C3	H11	110.862
C2	C1	C3	112.686	C2	C1	H4	109.412
C2	C1	H5	109.412	C3	C1	H4	109.412
C3	C1	H5	109.412	H4	C1	H5	106.304
H6	C2	H8	107.905	H6	C2	H9	107.905
H7	C3	H10	107.905	H7	C3	H11	107.905
H8	C2	H9	107.704	H10	C3	H11	107.704

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: B2PLYP/6-31G

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	-0.246
2	C	-0.403
3	C	-0.403
4	H	0.129
5	H	0.129
6	H	0.132
7	H	0.132
8	H	0.132
9	H	0.132
10	H	0.132
11	H	0.132

<r²>	64.104
(<r²>)^1/2	8.007

All results from a given calculation for C3H8 (Propane)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for C₃H₈ (Propane)