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	hartrees
Energy at 0K	-286.929726
Energy at 298.15K	-286.940139
HF Energy	-286.043433
Nuclear repulsion energy	248.074434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3768	3550	43.56
2	A	3626	3417	53.23
3	A	3214	3028	18.80
4	A	3210	3025	3.87
5	A	3194	3009	28.34
6	A	3191	3007	16.94
7	A	3107	2927	11.33
8	A	3106	2926	25.05
9	A	3092	2914	29.39
10	A	1816	1711	227.48
11	A	1660	1564	117.63
12	A	1577	1486	15.21
13	A	1565	1474	10.71
14	A	1556	1466	1.71
15	A	1550	1460	1.05
16	A	1473	1388	51.45
17	A	1465	1380	21.39
18	A	1450	1367	5.97
19	A	1383	1303	0.85
20	A	1323	1247	93.78
21	A	1242	1170	3.76
22	A	1171	1103	0.11
23	A	1166	1098	5.75
24	A	1088	1025	6.00
25	A	1013	955	0.33
26	A	962	907	2.45
27	A	959	903	2.89
28	A	788	742	5.03
29	A	781	736	5.27
30	A	626	590	11.73
31	A	604	570	20.30
32	A	485	457	3.34
33	A	335	315	1.21
34	A	301	284	5.04
35	A	258	243	6.19
36	A	255	240	6.25
37	A	226	213	32.65
38	A	191	180	218.08
39	A	31	29	5.23

Atom	x (Å)	y (Å)	z (Å)
C1	-1.365	-1.239	-0.140
H2	-0.870	-2.116	-0.568
H3	-1.403	-1.365	0.945
H4	-2.386	-1.198	-0.528
C5	-1.326	1.271	0.092
H6	-0.798	2.194	-0.166
H7	-1.371	1.194	1.180
C8	-0.611	0.046	-0.475
H9	-0.536	0.147	-1.565
N10	1.819	0.113	-0.747
H11	2.757	-0.012	-0.388
H12	1.681	0.080	-1.745
H13	-2.345	1.337	-0.301
C14	0.781	-0.027	0.130
O15	0.958	-0.169	1.340

	C1	H2	H3	H4	C5	H6	H7	C8	H9	N10	H11	H12	H13	C14	O15
C1		1.0940	1.0922	1.0938	2.5210	3.4793	2.7681	1.5270	2.1548	3.5123	4.3074	3.6869	2.7607	2.4793	2.9540
H2	1.0940		1.7710	1.7729	3.4806	4.3290	3.7766	2.1793	2.4962	3.4980	4.1969	3.5660	3.7640	2.7530	3.2816
H3	1.0922	1.7710		1.7787	2.7712	3.7762	2.5696	2.1523	3.0561	3.9281	4.5727	4.3397	3.1200	2.6876	2.6754
H4	1.0938	1.7729	1.7787		2.7575	3.7626	3.1100	2.1685	2.5121	4.4108	5.2799	4.4334	2.5451	3.4406	3.9660
C5	2.5210	3.4806	2.7712	2.7575		1.0938	1.0924	1.5278	2.1524	3.4550	4.3066	3.7193	1.0938	2.4752	2.9746
H6	3.4793	4.3290	3.7762	3.7626	1.0938		1.7718	2.1781	2.4929	3.3936	4.1895	3.6202	1.7737	2.7409	3.3065
H7	2.7681	3.7766	2.5696	3.1100	1.0924	1.7718		2.1532	3.0548	3.8806	4.5773	4.3716	1.7785	2.6877	2.7030
C8	1.5270	2.1793	2.1523	2.1685	1.5278	2.1781	2.1532		1.0978	2.4462	3.3691	2.6202	2.1690	1.5195	2.4081
H9	2.1548	2.4962	3.0561	2.5121	2.1524	2.4929	3.0548	1.0978		2.4936	3.5004	2.2248	2.5074	2.1542	3.2819
N10	3.5123	3.4980	3.9281	4.4108	3.4550	3.3936	3.8806	2.4462	2.4936		1.0116	1.0084	4.3632	1.3665	2.2751
H11	4.3074	4.1969	4.5727	5.2799	4.3066	4.1895	4.5773	3.3691	3.5004	1.0116		1.7344	5.2778	2.0426	2.4993
H12	3.6869	3.5660	4.3397	4.4334	3.7193	3.6202	4.3716	2.6202	2.2248	1.0084	1.7344		4.4578	2.0829	3.1783
H13	2.7607	3.7640	3.1200	2.5451	1.0938	1.7737	1.7785	2.1690	2.5074	4.3632	5.2778	4.4578		3.4377	3.9834
C14	2.4793	2.7530	2.6876	3.4406	2.4752	2.7409	2.6877	1.5195	2.1542	1.3665	2.0426	2.0829	3.4377		1.2304
O15	2.9540	3.2816	2.6754	3.9660	2.9746	3.3065	2.7030	2.4081	3.2819	2.2751	2.4993	3.1783	3.9834	1.2304

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C5	111.229	C1	C8	H9	109.262
C1	C8	C13	95.065	H2	C1	H3	108.203
H2	C1	H4	108.256	H2	C1	C8	111.425
H3	C1	H4	108.916	H3	C1	C8	109.393
H4	C1	C8	110.580	C5	C8	H9	109.027
C5	C8	C13	28.174	H6	C5	H7	108.282
H6	C5	C8	111.294	H6	C5	H15	97.846
H7	C5	C8	109.405	H7	C5	H15	65.106
C8	C5	H15	53.681	C8	C13	N10	20.243
C8	C13	O14	17.616	H9	C8	C13	94.544
N10	C13	O14	14.915	H11	N10	H12	118.327
H11	N10	C13	152.002	H12	N10	C13	88.812

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

using model chemistry: MP2=FULL/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=FULL/6-31G*

States and conformations

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