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	hartrees
Energy at 0K	-287.135401
Energy at 298.15K	-287.145948
HF Energy	-286.106756
Nuclear repulsion energy	248.281132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3786	3586	32.13
2	A	3644	3451	38.97
3	A	3186	3017	22.56
4	A	3181	3013	5.70
5	A	3168	3000	29.05
6	A	3164	2997	21.61
7	A	3085	2922	25.42
8	A	3080	2917	21.67
9	A	3078	2915	25.51
10	A	1808	1713	248.83
11	A	1686	1597	97.43
12	A	1554	1472	22.94
13	A	1542	1460	14.59
14	A	1528	1447	2.64
15	A	1524	1444	1.79
16	A	1455	1378	71.76
17	A	1446	1369	14.34
18	A	1430	1355	9.79
19	A	1361	1289	1.25
20	A	1310	1241	87.51
21	A	1227	1162	3.52
22	A	1161	1099	3.94
23	A	1158	1097	3.71
24	A	1088	1031	7.32
25	A	1002	949	0.32
26	A	953	903	2.88
27	A	949	899	2.09
28	A	788	746	7.28
29	A	782	741	3.69
30	A	627	594	12.60
31	A	596	565	28.26
32	A	487	462	2.93
33	A	334	316	11.86
34	A	304	288	196.61
35	A	299	283	26.45
36	A	259	245	5.60
37	A	248	235	8.45
38	A	217	206	5.49
39	A	24	23	7.67

Atom	x (Å)	y (Å)	z (Å)
C1	1.324	1.267	0.182
H2	0.793	2.205	-0.003
H3	1.378	1.114	1.262
H4	2.339	1.367	-0.209
C5	1.367	-1.223	-0.226
H6	0.866	-2.067	-0.706
H7	1.418	-1.423	0.846
C8	0.610	0.082	-0.469
H9	0.537	0.254	-1.550
N10	-1.820	0.112	-0.748
H11	-2.747	0.166	-0.358
H12	-1.671	0.507	-1.659
C13	-0.783	-0.039	0.132
O14	-0.957	-0.284	1.315
H15	2.384	-1.157	-0.621

	C1	H2	H3	H4	C5	H6	H7	C8	H9	N10	H11	H12	C13	O14	H15
C1		1.0934	1.0917	1.0931	2.5228	3.4803	2.7716	1.5288	2.1546	3.4759	4.2509	3.5963	2.4789	2.9817	2.7646
H2	1.0934		1.7690	1.7708	3.4823	4.3302	3.7774	2.1815	2.5026	3.4300	4.1004	3.4202	2.7452	3.3155	3.7703
H3	1.0917	1.7690		1.7751	2.7699	3.7753	2.5708	2.1564	3.0576	3.9077	4.5313	4.2653	2.6973	2.7220	3.1167
H4	1.0931	1.7708	1.7751		2.7660	3.7696	3.1212	2.1703	2.5070	4.3781	5.2281	4.3503	3.4413	3.9895	2.5575
C5	2.5228	3.4823	2.7699	2.7660		1.0930	1.0914	1.5276	2.1503	3.4949	4.3441	3.7784	2.4806	2.9428	1.0931
H6	3.4803	4.3302	3.7753	3.7696	1.0930		1.7687	2.1771	2.4922	3.4597	4.2620	3.7382	2.7454	3.2545	1.7720
H7	2.7716	3.7774	2.5708	3.1212	1.0914	1.7687		2.1553	3.0543	3.9226	4.6177	4.4207	2.6968	2.6763	1.7760
C8	1.5288	2.1815	2.1564	2.1703	1.5276	2.1771	2.1553		1.0969	2.4464	3.3597	2.6076	1.5218	2.4027	2.1692
H9	2.1546	2.5026	3.0576	2.5070	2.1503	2.4922	3.0543	1.0969		2.4933	3.4941	2.2247	2.1574	3.2754	2.5038
N10	3.4759	3.4300	3.9077	4.3781	3.4949	3.4597	3.9226	2.4464	2.4933		1.0070	1.0037	1.3684	2.2714	4.3937
H11	4.2509	4.1004	4.5313	5.2281	4.3441	4.2620	4.6177	3.3597	3.4941	1.0070		1.7224	2.0341	2.4907	5.3055
H12	3.5963	3.4202	4.2653	4.3503	3.7784	3.7382	4.4207	2.6076	2.2247	1.0037	1.7224		2.0718	3.1591	4.5047
C13	2.4789	2.7452	2.6973	3.4413	2.4806	2.7454	2.6968	1.5218	2.1574	1.3684	2.0341	2.0718		1.2211	3.4423
O14	2.9817	3.3155	2.7220	3.9895	2.9428	3.2545	2.6763	2.4027	3.2754	2.2714	2.4907	3.1591	1.2211		3.9595
H15	2.7646	3.7703	3.1167	2.5575	1.0931	1.7720	1.7760	2.1692	2.5038	4.3937	5.3055	4.5047	3.4423	3.9595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C5	111.265	C1	C8	H9	109.183
C1	C8	C13	108.702	H2	C1	H3	108.112
H2	C1	H4	108.172	H2	C1	C8	111.516
H3	C1	H4	108.686	H3	C1	C8	109.625
H4	C1	C8	110.647	C5	C8	H9	108.931
C5	C8	C13	108.869	H6	C5	H7	108.130
H6	C5	C8	111.275	H6	C5	H15	108.309
H7	C5	C8	109.635	H7	C5	H15	108.782
C8	C5	H15	110.636	C8	C13	N10	115.547
C8	C13	O14	121.934	H9	C8	C13	109.879
N10	C13	O14	122.500	H11	N10	H12	117.878
H11	N10	C13	116.991	H12	N10	C13	120.940

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C4H9NO (Propanamide, 2-methyl-)

using model chemistry: MP2=FULL/6-311G*

States and conformations

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