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	hartrees
Energy at 0K	-286.521518
Energy at 298.15K	-286.532135
HF Energy	-285.919111
Nuclear repulsion energy	244.534340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3759	3597	32.42
2	A	3610	3454	44.81
3	A	3163	3026	31.19
4	A	3159	3022	3.09
5	A	3143	3007	42.55
6	A	3140	3005	19.19
7	A	3060	2928	13.52
8	A	3058	2926	33.00
9	A	3035	2904	34.46
10	A	1720	1646	210.57
11	A	1672	1600	60.46
12	A	1582	1514	12.22
13	A	1574	1506	13.61
14	A	1568	1500	2.15
15	A	1561	1494	0.70
16	A	1486	1421	23.91
17	A	1465	1402	4.96
18	A	1444	1381	47.36
19	A	1390	1330	1.85
20	A	1331	1273	127.94
21	A	1248	1194	6.13
22	A	1162	1112	7.98
23	A	1156	1106	0.23
24	A	1095	1048	6.49
25	A	1009	966	0.01
26	A	973	931	2.73
27	A	937	896	2.00
28	A	765	732	2.58
29	A	758	725	21.42
30	A	620	593	4.31
31	A	608	582	96.44
32	A	484	463	3.45
33	A	425	406	252.69
34	A	334	320	0.68
35	A	292	279	6.16
36	A	243	232	2.43
37	A	243	232	4.80
38	A	218	209	1.31
39	A	20	20	7.25

Atom	x (Å)	y (Å)	z (Å)
C1	-1.371	-1.279	-0.030
H2	-0.853	-2.182	-0.381
H3	-1.423	-1.312	1.066
H4	-2.391	-1.282	-0.439
C5	-1.370	1.280	-0.021
H6	-0.850	2.186	-0.366
H7	-1.421	1.306	1.076
C8	-0.619	0.002	-0.472
H9	-0.539	0.006	-1.572
N10	1.842	0.003	-0.773
H11	2.788	0.002	-0.415
H12	1.699	0.008	-1.772
C13	0.794	-0.001	0.126
O14	0.985	-0.006	1.378
H15	-2.390	1.287	-0.429

	C1	H2	H3	H4	C5	H6	H7	C8	H9	N10	H11	H12	C13	O14	H15
C1		1.0994	1.0978	1.0990	2.5591	3.5195	2.8115	1.5496	2.1729	3.5388	4.3693	3.7570	2.5186	3.0254	2.7893
H2	1.0994		1.7825	1.7838	3.5195	4.3680	3.8224	2.1985	2.5111	3.4918	4.2461	3.6388	2.7794	3.3475	3.7949
H3	1.0978	1.7825		1.7902	2.8112	3.8224	2.6175	2.1764	3.0788	3.9717	4.6534	4.4206	2.7415	2.7567	3.1504
H4	1.0990	1.7838	1.7902		2.7895	3.7949	3.1513	2.1883	2.5239	4.4366	5.3361	4.4905	3.4786	4.0407	2.5685
C5	2.5591	3.5195	2.8112	2.7895		1.0994	1.0978	1.5496	2.1730	3.5374	4.3678	3.7551	2.5183	3.0260	1.0990
H6	3.5195	4.3680	3.8224	3.7949	1.0994		1.7826	2.1986	2.5109	3.4897	4.2437	3.6354	2.7793	3.3488	1.7838
H7	2.8115	3.8224	2.6175	3.1513	1.0978	1.7826		2.1764	3.0788	3.9701	4.6515	4.4186	2.7409	2.7569	1.7902
C8	1.5496	2.1985	2.1764	2.1883	1.5496	2.1986	2.1764		1.1037	2.4795	3.4077	2.6575	1.5335	2.4482	2.1884
H9	2.1729	2.5111	3.0788	2.5239	2.1730	2.5109	3.0788	1.1037		2.5119	3.5231	2.2468	2.1586	3.3210	2.5243
N10	3.5388	3.4918	3.9717	4.4366	3.5374	3.4897	3.9701	2.4795	2.5119		1.0117	1.0089	1.3813	2.3160	4.4357
H11	4.3693	4.2461	4.6534	5.3361	4.3678	4.2437	4.6515	3.4077	3.5231	1.0117		1.7404	2.0668	2.5430	5.3351
H12	3.7570	3.6388	4.4206	4.4905	3.7551	3.6354	4.4186	2.6575	2.2468	1.0089	1.7404		2.1025	3.2299	4.4893
C13	2.5186	2.7794	2.7415	3.4786	2.5183	2.7793	2.7409	1.5335	2.1586	1.3813	2.0668	2.1025		1.2670	3.4785
O14	3.0254	3.3475	2.7567	4.0407	3.0260	3.3488	2.7569	2.4482	3.3210	2.3160	2.5430	3.2299	1.2670		4.0409
H15	2.7893	3.7949	3.1504	2.5685	1.0990	1.7838	1.7902	2.1884	2.5243	4.4357	5.3351	4.4893	3.4785	4.0409

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C5	111.325	C1	C8	H9	108.799
C1	C8	C13	109.554	H2	C1	H3	108.442
H2	C1	H4	108.469	H2	C1	C8	111.050
H3	C1	H4	109.160	H3	C1	C8	109.406
H4	C1	C8	110.269	C5	C8	H9	108.799
C5	C8	C13	109.536	H6	C5	H7	108.448
H6	C5	C8	111.047	H6	C5	H15	108.468
H7	C5	C8	109.402	H7	C5	H15	109.158
C8	C5	H15	110.273	C8	C13	N10	116.475
C8	C13	O14	121.614	H9	C8	C13	108.782
N10	C13	O14	121.911	H11	N10	H12	118.931
H11	N10	C13	118.645	H12	N10	C13	122.423

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

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

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