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	hartrees
Energy at 0K	-286.938780
Energy at 298.15K	-286.949263
HF Energy	-286.044402
Nuclear repulsion energy	247.914817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3781	3549	38.25
2	A	3654	3430	47.87
3	A	3202	3005	21.14
4	A	3197	3001	6.32
5	A	3181	2985	31.00
6	A	3178	2983	19.83
7	A	3105	2915	11.07
8	A	3103	2912	26.91
9	A	3088	2898	30.02
10	A	1874	1759	270.95
11	A	1679	1576	133.66
12	A	1574	1477	17.41
13	A	1562	1466	10.35
14	A	1552	1457	1.93
15	A	1547	1452	1.00
16	A	1484	1393	73.27
17	A	1474	1384	4.64
18	A	1456	1366	6.10
19	A	1390	1305	0.88
20	A	1333	1251	96.83
21	A	1243	1167	4.02
22	A	1179	1106	6.58
23	A	1172	1100	0.13
24	A	1105	1037	6.81
25	A	1012	950	0.28
26	A	962	903	2.24
27	A	958	899	2.47
28	A	795	746	7.71
29	A	788	740	5.68
30	A	635	596	13.94
31	A	593	556	28.23
32	A	489	459	3.65
33	A	335	315	4.01
34	A	299	281	8.60
35	A	267	251	183.29
36	A	252	237	4.38
37	A	245	230	61.51
38	A	216	203	17.28
39	A	24	23	6.03

Atom	x (Å)	y (Å)	z (Å)
C1	-1.390	-1.209	-0.257
H2	-0.907	-2.047	-0.771
H3	-1.435	-1.444	0.809
H4	-2.409	-1.111	-0.643
C5	-1.311	1.275	0.221
H6	-0.762	2.209	0.057
H7	-1.366	1.094	1.298
C8	-0.613	0.094	-0.463
H9	-0.536	0.302	-1.539
N10	1.824	0.217	-0.722
H11	2.755	0.022	-0.384
H12	1.685	0.263	-1.718
C13	0.785	-0.055	0.125
O14	0.963	-0.354	1.295
H15	-2.325	1.398	-0.170

	C1	H2	H3	H4	C5	H6	H7	C8	H9	N10	H11	H12	C13	O14	H15
C1		1.0949	1.0929	1.0946	2.5315	3.4891	2.7795	1.5313	2.1576	3.5458	4.3254	3.7089	2.4914	2.9450	2.7714
H2	1.0949		1.7722	1.7743	3.4907	4.3376	3.7894	2.1830	2.4988	3.5469	4.2235	3.5985	2.7627	3.2601	3.7736
H3	1.0929	1.7722		1.7802	2.7850	3.7894	2.5859	2.1589	3.0610	3.9648	4.5966	4.3631	2.7066	2.6782	3.1350
H4	1.0946	1.7743	1.7802		2.7660	3.7715	3.1179	2.1709	2.5116	4.4368	5.2934	4.4505	3.4509	3.9621	2.5550
C5	2.5315	3.4907	2.7850	2.7660		1.0947	1.0933	1.5329	2.1548	3.4398	4.2973	3.7095	2.4841	2.9961	1.0946
H6	3.4891	4.3376	3.7894	3.7715	1.0947		1.7738	2.1824	2.4961	3.3558	4.1652	3.5955	2.7429	3.3282	1.7753
H7	2.7795	3.7894	2.5859	3.1179	1.0933	1.7738		2.1607	3.0597	3.8761	4.5787	4.3703	2.7064	2.7428	1.7796
C8	1.5313	2.1830	2.1589	2.1709	1.5329	2.1824	2.1607		1.0982	2.4531	3.3696	2.6239	1.5238	2.4027	2.1722
H9	2.1576	2.4988	3.0610	2.5116	2.1548	2.4961	3.0597	1.0982		2.4985	3.4991	2.2289	2.1542	3.2718	2.5050
N10	3.5458	3.5469	3.9648	4.4368	3.4398	3.3558	3.8761	2.4531	2.4985		1.0099	1.0071	1.3673	2.2655	4.3490
H11	4.3254	4.2235	4.5966	5.2934	4.2973	4.1652	4.5787	3.3696	3.4991	1.0099		1.7271	2.0362	2.4842	5.2680
H12	3.7089	3.5985	4.3631	4.4505	3.7095	3.5955	4.3703	2.6239	2.2289	1.0071	1.7271		2.0758	3.1590	4.4465
C13	2.4914	2.7627	2.7066	3.4509	2.4841	2.7429	2.7064	1.5238	2.1542	1.3673	2.0362	2.0758		1.2202	3.4458
O14	2.9450	3.2601	2.6782	3.9621	2.9961	3.3282	2.7428	2.4027	3.2718	2.2655	2.4842	3.1590	1.2202		4.0035
H15	2.7714	3.7736	3.1350	2.5550	1.0946	1.7753	1.7796	2.1722	2.5050	4.3490	5.2680	4.4465	3.4458	4.0035

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C5	111.411	C1	C8	H9	109.166
C1	C8	C13	109.269	H2	C1	H3	108.196
H2	C1	H4	108.266	H2	C1	C8	111.370
H3	C1	H4	108.941	H3	C1	C8	109.576
H4	C1	C8	110.427	C5	C8	H9	108.841
C5	C8	C13	108.713	H6	C5	H7	108.327
H6	C5	C8	111.221	H6	C5	H15	108.377
H7	C5	C8	109.582	H7	C5	H15	108.857
C8	C5	H15	110.414	C8	C13	N10	115.996
C8	C13	O14	121.842	H9	C8	C13	109.416
N10	C13	O14	122.115	H11	N10	H12	117.808
H11	N10	C13	117.075	H12	N10	C13	121.169

All results from a given calculation for C₄H₉NO (Propanamide, 2-methyl-)

using model chemistry: MP3/6-31G*

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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All results from a given calculation for C4H9NO (Propanamide, 2-methyl-)

using model chemistry: MP3/6-31G*

States and conformations

All results from a given calculation for C₄H₉NO (Propanamide, 2-methyl-)