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	hartrees
Energy at 0K	-287.735221
Energy at 298.15K	-287.745392
Nuclear repulsion energy	247.597940

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3749	3587	32.45
2	A	3616	3459	33.25
3	A	3156	3019	28.40
4	A	3152	3016	2.93
5	A	3135	2999	38.61
6	A	3133	2997	18.32
7	A	3063	2930	14.91
8	A	3059	2927	34.45
9	A	3040	2908	37.66
10	A	1818	1740	258.73
11	A	1644	1573	119.79
12	A	1541	1474	16.07
13	A	1525	1459	11.15
14	A	1517	1451	1.81
15	A	1510	1445	0.68
16	A	1440	1377	51.08
17	A	1426	1364	22.68
18	A	1414	1353	4.95
19	A	1347	1289	1.51
20	A	1297	1241	95.02
21	A	1208	1156	3.48
22	A	1144	1094	5.80
23	A	1138	1088	0.02
24	A	1068	1022	6.71
25	A	986	944	0.26
26	A	940	899	2.75
27	A	931	890	3.69
28	A	779	746	7.27
29	A	764	731	3.84
30	A	616	589	5.81
31	A	603	577	15.01
32	A	476	455	3.04
33	A	326	312	0.96
34	A	290	278	4.82
35	A	244	234	5.84
36	A	242	232	0.44
37	A	217	208	1.31
38	A	127	121	228.65
39	A	28	27	8.49

Atom	x (Å)	y (Å)	z (Å)
C1	1.353	1.265	-0.023
H2	0.853	2.172	-0.381
H3	1.389	1.306	1.070
H4	2.380	1.268	-0.408
C5	1.354	-1.265	-0.023
H6	0.853	-2.172	-0.380
H7	1.389	-1.306	1.070
C8	0.614	-0.000	-0.471
H9	0.542	-0.000	-1.568
N10	-1.820	-0.000	-0.757
H11	-2.765	-0.000	-0.401
H12	-1.677	-0.001	-1.754
C13	-0.789	-0.000	0.136
O14	-0.974	0.000	1.344
H15	2.380	-1.268	-0.407

	C1	H2	H3	H4	C5	H6	H7	C8	H9	N10	H11	H12	C13	O14	H15
C1		1.0960	1.0945	1.0958	2.5296	3.4914	2.7937	1.5320	2.1556	3.4942	4.3249	3.7122	2.4933	2.9810	2.7597
H2	1.0960		1.7722	1.7746	3.4914	4.3441	3.8061	2.1870	2.4953	3.4647	4.2198	3.6065	2.7715	3.3207	3.7637
H3	1.0945	1.7722		1.7793	2.7937	3.8061	2.6117	2.1636	3.0634	3.9168	4.5963	4.3682	2.7061	2.7139	3.1287
H4	1.0958	1.7746	1.7793		2.7597	3.7637	3.1287	2.1744	2.5167	4.4008	5.2986	4.4586	3.4562	3.9904	2.5359
C5	2.5296	3.4914	2.7937	2.7597		1.0960	1.0945	1.5320	2.1556	3.4943	4.3249	3.7122	2.4933	2.9812	1.0958
H6	3.4914	4.3441	3.8061	3.7637	1.0960		1.7722	2.1870	2.4954	3.4649	4.2200	3.6064	2.7715	3.3210	1.7746
H7	2.7937	3.8061	2.6117	3.1287	1.0945	1.7722		2.1636	3.0634	3.9169	4.5963	4.3682	2.7061	2.7141	1.7793
C8	1.5320	2.1870	2.1636	2.1744	1.5320	2.1870	2.1636		1.0995	2.4511	3.3801	2.6261	1.5293	2.4120	2.1744
H9	2.1556	2.4953	3.0634	2.5167	2.1556	2.4954	3.0634	1.0995		2.4972	3.5066	2.2266	2.1624	3.2830	2.5167
N10	3.4942	3.4647	3.9168	4.4008	3.4943	3.4649	3.9169	2.4511	2.4972		1.0096	1.0070	1.3637	2.2644	4.4009
H11	4.3249	4.2198	4.5963	5.2986	4.3249	4.2200	4.5963	3.3801	3.5066	1.0096		1.7357	2.0474	2.5001	5.2986
H12	3.7122	3.6065	4.3682	4.4586	3.7122	3.6064	4.3682	2.6261	2.2266	1.0070	1.7357		2.0878	3.1761	4.4585
C13	2.4933	2.7715	2.7061	3.4562	2.4933	2.7715	2.7061	1.5293	2.1624	1.3637	2.0474	2.0878		1.2219	3.4562
O14	2.9810	3.3207	2.7139	3.9904	2.9812	3.3210	2.7141	2.4120	3.2830	2.2644	2.5001	3.1761	1.2219		3.9905
H15	2.7597	3.7637	3.1287	2.5359	1.0958	1.7746	1.7793	2.1744	2.5167	4.4009	5.2986	4.4585	3.4562	3.9905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C5	111.301	C1	C8	H9	108.892
C1	C8	C13	109.070	H2	C1	H3	108.006
H2	C1	H4	108.125	H2	C1	C8	111.579
H3	C1	H4	108.653	H3	C1	C8	109.804
H4	C1	C8	110.584	C5	C8	H9	108.893
C5	C8	C13	109.069	H6	C5	H7	108.006
H6	C5	C8	111.580	H6	C5	H15	108.125
H7	C5	C8	109.804	H7	C5	H15	108.653
C8	C5	H15	110.583	C8	C13	N10	115.713
C8	C13	O14	122.103	H9	C8	C13	109.599
N10	C13	O14	122.184	H11	N10	H12	118.785
H11	N10	C13	118.473	H12	N10	C13	122.742

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

using model chemistry: B3PW91/6-31G*

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	-0.507
2	H	0.169
3	H	0.197
4	H	0.167
5	C	-0.507
6	H	0.169
7	H	0.198
8	C	-0.216
9	H	0.144
10	N	-0.794
11	H	0.359
12	H	0.353
13	H	0.166
14	C	0.621
15	O	-0.520

	x	y	z	Total
	-0.315	-0.002	-3.552	3.566
CHELPG
AIM
ESP	-0.286	0.148	-3.559	3.573

<r²>	172.424
(<r²>)^1/2	13.131

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

using model chemistry: B3PW91/6-31G*

States and conformations

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