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	hartrees
Energy at 0K	-287.063344
Energy at 298.15K
HF Energy	-286.071884
Nuclear repulsion energy	248.190338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3866	3601	48.53
2	A	3723	3468	55.00
3	A	3229	3009	29.19
4	A	3226	3005	3.06
5	A	3211	2991	42.25
6	A	3209	2990	15.51
7	A	3131	2916	16.16
8	A	3127	2913	34.41
9	A	3123	2909	31.35
10	A	1843	1717	350.48
11	A	1684	1569	127.90
12	A	1565	1458	17.17
13	A	1556	1450	9.46
14	A	1545	1439	2.84
15	A	1539	1434	0.44
16	A	1479	1378	73.84
17	A	1472	1371	3.33
18	A	1453	1354	4.38
19	A	1384	1289	0.87
20	A	1326	1235	122.89
21	A	1240	1155	4.56
22	A	1172	1092	4.41
23	A	1170	1090	0.19
24	A	1096	1021	8.04
25	A	1010	941	0.18
26	A	961	896	0.89
27	A	958	892	1.20
28	A	789	735	1.28
29	A	786	732	2.22
30	A	630	587	7.78
31	A	597	556	11.14
32	A	487	454	3.63
33	A	331	309	0.83
34	A	294	274	5.47
35	A	251	234	4.26
36	A	246	229	0.00
37	A	216	201	0.01
38	A	30	28	8.46
39	A	182i	170i	229.37

Atom	x (Å)	y (Å)	z (Å)
C1	-1.351	-1.263	-0.025
H2	-0.833	-2.163	-0.356
H3	-1.422	-1.289	1.060
H4	-2.357	-1.274	-0.443
C5	-1.351	1.263	-0.025
H6	-0.833	2.163	-0.356
H7	-1.423	1.289	1.060
C8	-0.611	0.000	-0.468
H9	-0.530	0.000	-1.557
N10	1.819	0.000	-0.757
H11	2.760	0.000	-0.406
H12	1.671	0.000	-1.747
C13	0.788	0.000	0.138
O14	0.968	-0.000	1.345
H15	-2.357	1.274	-0.443

	C1	H2	H3	H4	C5	H6	H7	C8	H9	N10	H11	H12	C13	O14	H15
C1		1.0893	1.0878	1.0889	2.5269	3.4808	2.7747	1.5299	2.1487	3.4907	4.3182	3.7009	2.4896	2.9749	2.7612
H2	1.0893		1.7652	1.7658	3.4808	4.3252	3.7774	2.1769	2.4920	3.4458	4.1945	3.5894	2.7475	3.2884	3.7601
H3	1.0878	1.7652		1.7700	2.7747	3.7774	2.5786	2.1575	3.0507	3.9336	4.6160	4.3718	2.7197	2.7305	3.1150
H4	1.0889	1.7658	1.7700		2.7612	3.7601	3.1149	2.1615	2.4897	4.3773	5.2734	4.4212	3.4421	3.9838	2.5480
C5	2.5269	3.4808	2.7747	2.7612		1.0893	1.0878	1.5299	2.1487	3.4907	4.3182	3.7008	2.4896	2.9750	1.0889
H6	3.4808	4.3252	3.7774	3.7601	1.0893		1.7652	2.1769	2.4920	3.4459	4.1944	3.5891	2.7475	3.2885	1.7658
H7	2.7747	3.7774	2.5786	3.1149	1.0878	1.7652		2.1575	3.0507	3.9336	4.6160	4.3717	2.7197	2.7306	1.7700
C8	1.5299	2.1769	2.1575	2.1615	1.5299	2.1769	2.1575		1.0923	2.4472	3.3716	2.6160	1.5239	2.4033	2.1615
H9	2.1487	2.4920	3.0507	2.4897	2.1487	2.4920	3.0507	1.0923		2.4823	3.4862	2.2097	2.1473	3.2656	2.4897
N10	3.4907	3.4458	3.9336	4.3773	3.4907	3.4459	3.9336	2.4472	2.4823		1.0043	1.0012	1.3659	2.2677	4.3773
H11	4.3182	4.1945	4.6160	5.2734	4.3182	4.1944	4.6160	3.3716	3.4862	1.0043		1.7278	2.0463	2.5058	5.2733
H12	3.7009	3.5894	4.3718	4.4212	3.7008	3.5891	4.3717	2.6160	2.2097	1.0012	1.7278		2.0820	3.1709	4.4210
C13	2.4896	2.7475	2.7197	3.4421	2.4896	2.7475	2.7197	1.5239	2.1473	1.3659	2.0463	2.0820		1.2200	3.4421
O14	2.9749	3.2884	2.7305	3.9838	2.9750	3.2885	2.7306	2.4033	3.2656	2.2677	2.5058	3.1709	1.2200		3.9839
H15	2.7612	3.7601	3.1150	2.5480	1.0889	1.7658	1.7700	2.1615	2.4897	4.3773	5.2733	4.4210	3.4421	3.9839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C5	111.347	C1	C8	H9	108.907
C1	C8	C13	109.222	H2	C1	H3	108.349
H2	C1	H4	108.323	H2	C1	C8	111.316
H3	C1	H4	108.809	H3	C1	C8	109.867
H4	C1	C8	110.113	C5	C8	H9	108.908
C5	C8	C13	109.221	H6	C5	H7	108.349
H6	C5	C8	111.316	H6	C5	H15	108.323
H7	C5	C8	109.867	H7	C5	H15	108.809
C8	C5	H15	110.113	C8	C13	N10	115.634
C8	C13	O14	121.904	H9	C8	C13	109.207
N10	C13	O14	122.461	H11	N10	H12	118.972
H11	N10	C13	118.602	H12	N10	C13	122.426

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

using model chemistry: MP3=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

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