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	hartrees
Energy at 0K	-287.915024
Energy at 298.15K	-287.925307
Nuclear repulsion energy	247.347392

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3732	3606	22.01
2	A	3597	3476	22.84
3	A	3118	3013	43.17
4	A	3113	3008	3.06
5	A	3095	2990	52.64
6	A	3092	2988	22.35
7	A	3037	2935	16.63
8	A	3033	2930	41.53
9	A	3014	2912	39.80
10	A	1780	1720	284.41
11	A	1653	1598	105.08
12	A	1534	1482	17.33
13	A	1519	1468	12.94
14	A	1511	1460	1.95
15	A	1504	1453	1.44
16	A	1432	1384	35.88
17	A	1412	1364	31.61
18	A	1408	1361	6.56
19	A	1342	1297	1.30
20	A	1288	1245	110.22
21	A	1202	1162	4.30
22	A	1142	1104	6.85
23	A	1124	1086	0.24
24	A	1068	1032	6.61
25	A	978	945	0.09
26	A	941	909	1.82
27	A	915	884	2.98
28	A	781	755	6.54
29	A	754	729	3.85
30	A	618	597	6.10
31	A	602	582	15.34
32	A	478	462	3.31
33	A	327	316	0.87
34	A	291	282	5.10
35	A	244	236	4.72
36	A	243	235	5.70
37	A	222	214	8.84
38	A	186	180	201.94
39	A	20	19	8.51

Atom	x (Å)	y (Å)	z (Å)
C1	-1.367	-1.258	-0.095
H2	-0.873	-2.145	-0.501
H3	-1.412	-1.367	0.991
H4	-2.389	-1.234	-0.483
C5	-1.348	1.275	0.050
H6	-0.838	2.195	-0.250
H7	-1.397	1.259	1.140
C8	-0.616	0.028	-0.466
H9	-0.544	0.090	-1.559
N10	1.823	0.054	-0.757
H11	2.767	0.032	-0.405
H12	1.678	0.125	-1.748
C13	0.793	-0.015	0.137
O14	0.981	-0.103	1.337
H15	-2.369	1.314	-0.342

	C1	H2	H3	H4	C5	H6	H7	C8	H9	N10	H11	H12	C13	O14	H15
C1		1.0936	1.0917	1.0935	2.5377	3.4970	2.8036	1.5352	2.1543	3.5124	4.3419	3.7314	2.5032	2.9829	2.7710
H2	1.0936		1.7665	1.7689	3.4969	4.3475	3.8148	2.1885	2.4949	3.4882	4.2421	3.6355	2.7782	3.3142	3.7717
H3	1.0917	1.7665		1.7734	2.8057	3.8152	2.6300	2.1683	3.0624	3.9415	4.6223	4.3905	2.7233	2.7279	3.1430
H4	1.0935	1.7689	1.7734		2.7687	3.7712	3.1359	2.1769	2.5135	4.4131	5.3098	4.4712	3.4637	3.9937	2.5521
C5	2.5377	3.4969	2.8057	2.7687		1.0937	1.0917	1.5358	2.1541	3.4928	4.3230	3.7037	2.5018	2.9970	1.0934
H6	3.4970	4.3475	3.8152	3.7712	1.0937		1.7667	2.1890	2.4963	3.4526	4.2066	3.5863	2.7737	3.3323	1.7689
H7	2.8036	3.8148	2.6300	3.1359	1.0917	1.7667		2.1690	3.0627	3.9268	4.6078	4.3690	2.7250	2.7472	1.7730
C8	1.5352	2.1885	2.1683	2.1769	1.5358	2.1890	2.1690		1.0974	2.4560	3.3832	2.6299	1.5331	2.4118	2.1773
H9	2.1543	2.4949	3.0624	2.5135	2.1541	2.4963	3.0627	1.0974		2.4992	3.5066	2.2302	2.1624	3.2787	2.5116
N10	3.5124	3.4882	3.9415	4.4131	3.4928	3.4526	3.9268	2.4560	2.4992		1.0077	1.0047	1.3657	2.2625	4.3963
H11	4.3419	4.2421	4.6223	5.3098	4.3230	4.2066	4.6078	3.3832	3.5066	1.0077		1.7319	2.0475	2.4987	5.2934
H12	3.7314	3.6355	4.3905	4.4712	3.7037	3.5863	4.3690	2.6299	2.2302	1.0047	1.7319		2.0880	3.1718	4.4460
C13	2.5032	2.7782	2.7233	3.4637	2.5018	2.7737	2.7250	1.5331	2.1624	1.3657	2.0475	2.0880		1.2176	3.4628
O14	2.9829	3.3142	2.7279	3.9937	2.9970	3.3323	2.7472	2.4118	3.2787	2.2625	2.4987	3.1718	1.2176		4.0055
H15	2.7710	3.7717	3.1430	2.5521	1.0934	1.7689	1.7730	2.1773	2.5116	4.3963	5.2934	4.4460	3.4628	4.0055

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C5	111.452	C1	C8	H9	108.694
C1	C8	C13	109.334	H2	C1	H3	107.866
H2	C1	H4	107.954	H2	C1	C8	111.605
H3	C1	H4	108.503	H3	C1	C8	110.113
H4	C1	C8	110.690	C5	C8	H9	108.645
C5	C8	C13	109.218	H6	C5	H7	107.879
H6	C5	C8	111.611	H6	C5	H15	107.952
H7	C5	C8	110.134	H7	C5	H15	108.465
C8	C5	H15	110.689	C8	C13	N10	115.714
C8	C13	O14	122.100	H9	C8	C13	109.472
N10	C13	O14	122.186	H11	N10	H12	118.767
H11	N10	C13	118.464	H12	N10	C13	122.768

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

using model chemistry: B3LYP/6-311G*

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	ESP
1	C	-0.605	-0.447
2	H	0.208	0.095
3	H	0.229	0.124
4	H	0.206	0.122
5	C	-0.605	-0.454
6	H	0.208	0.098
7	H	0.228	0.127
8	C	-0.320	0.211
9	H	0.188	0.002
10	N	-0.777	-1.037
11	H	0.349	0.446
12	H	0.348	0.412
13	C	0.512	0.742
14	O	-0.376	-0.563
15	H	0.206	0.123

	x	y	z	Total
	0.336	0.273	-3.613	3.639
CHELPG
AIM
ESP	0.308	0.272	-3.618	3.641

	x	y	z
x	9.023	0.029	-0.361
y	0.029	7.140	-0.085
z	-0.361	-0.085	8.069

<r²>	173.667
(<r²>)^1/2	13.178

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

using model chemistry: B3LYP/6-311G*

States and conformations

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