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	hartrees
Energy at 0K	-286.266999
Energy at 298.15K	-286.277716
Nuclear repulsion energy	246.810594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3656	3528	21.96
2	A	3526	3402	22.12
3	A	3146	3035	14.99
4	A	3124	3014	17.75
5	A	3122	3012	31.86
6	A	3117	3008	23.06
7	A	3063	2956	16.38
8	A	3057	2950	19.80
9	A	3051	2944	22.30
10	A	1748	1686	187.25
11	A	1671	1612	76.13
12	A	1578	1523	15.85
13	A	1566	1511	10.20
14	A	1556	1501	4.21
15	A	1549	1495	2.73
16	A	1466	1415	24.42
17	A	1448	1398	9.31
18	A	1399	1350	26.42
19	A	1356	1309	21.48
20	A	1301	1255	115.53
21	A	1223	1180	3.77
22	A	1151	1111	7.63
23	A	1133	1093	7.11
24	A	1085	1047	4.47
25	A	996	961	0.61
26	A	975	941	4.54
27	A	904	873	4.67
28	A	790	762	29.13
29	A	742	716	9.32
30	A	615	594	17.42
31	A	601	580	67.03
32	A	488	471	104.85
33	A	478	462	94.75
34	A	352	339	0.83
35	A	306	296	8.09
36	A	249	240	4.49
37	A	239	231	0.29
38	A	201	194	0.54
39	A	44	42	6.05

Atom	x (Å)	y (Å)	z (Å)
C1	-1.575	-0.967	-0.418
H2	-1.325	-1.665	-1.224
H3	-1.459	-1.497	0.532
H4	-2.614	-0.645	-0.540
C5	-1.098	1.317	0.592
H6	-0.407	2.167	0.618
H7	-1.143	0.876	1.594
C8	-0.624	0.240	-0.420
H9	-0.572	0.686	-1.421
N10	1.791	0.587	-0.440
H11	2.743	0.378	-0.159
H12	1.624	1.373	-1.055
C13	0.780	-0.222	0.006
O14	0.976	-1.209	0.731
H15	-2.095	1.680	0.323

	C1	H2	H3	H4	C5	H6	H7	C8	H9	N10	H11	H12	C13	O14	H15
C1		1.0952	1.0933	1.0947	2.5425	3.5011	2.7626	1.5370	2.1784	3.7077	4.5299	4.0142	2.5056	2.8076	2.7978
H2	1.0952		1.7690	1.7799	3.4987	4.3493	3.7989	2.1833	2.4761	3.9237	4.6749	4.2369	2.8327	3.0535	3.7648
H3	1.0933	1.7690		1.7909	2.8377	3.8130	2.6194	2.1499	3.0605	3.9821	4.6535	4.5013	2.6298	2.4604	3.2470
H4	1.0947	1.7799	1.7909		2.7258	3.7574	3.0056	2.1815	2.5918	4.5753	5.4670	4.7217	3.4631	3.8495	2.5339
C5	2.5425	3.4987	2.8377	2.7258		1.0955	1.0953	1.5520	2.1744	3.1540	4.0250	3.1818	2.4975	3.2708	1.0952
H6	3.5011	4.3493	3.8130	3.7574	1.0955		1.7775	2.1991	2.5253	2.9070	3.7054	2.7484	2.7368	3.6497	1.7814
H7	2.7626	3.7989	2.6194	3.0056	1.0953	1.7775		2.1749	3.0745	3.5823	4.2922	3.8623	2.7247	3.0953	1.7806
C8	1.5370	2.1833	2.1499	2.1815	1.5520	2.1991	2.1749		1.0970	2.4399	3.3796	2.5957	1.5376	2.4458	2.1887
H9	2.1784	2.4761	3.0605	2.5918	2.1744	2.5253	3.0745	1.0970		2.5604	3.5602	2.3295	2.1649	3.2580	2.5197
N10	3.7077	3.9237	3.9821	4.5753	3.1540	2.9070	3.5823	2.4399	2.5604		1.0142	1.0118	1.3702	2.2938	4.1089
H11	4.5299	4.6749	4.6535	5.4670	4.0250	3.7054	4.2922	3.3796	3.5602	1.0142		1.7452	2.0597	2.5362	5.0337
H12	4.0142	4.2369	4.5013	4.7217	3.1818	2.7484	3.8623	2.5957	2.3295	1.0118	1.7452		2.0934	3.2054	3.9777
C13	2.5056	2.8327	2.6298	3.4631	2.4975	2.7368	2.7247	1.5376	2.1649	1.3702	2.0597	2.0934		1.2399	3.4618
O14	2.8076	3.0535	2.4604	3.8495	3.2708	3.6497	3.0953	2.4458	3.2580	2.2938	2.5362	3.2054	1.2399		4.2361
H15	2.7978	3.7648	3.2470	2.5339	1.0952	1.7814	1.7806	2.1887	2.5197	4.1089	5.0337	3.9777	3.4618	4.2361

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C5	110.787	C1	C8	H9	110.478
C1	C8	C13	109.162	H2	C1	H3	107.870
H2	C1	H4	108.743	H2	C1	C8	110.977
H3	C1	H4	109.874	H3	C1	C8	108.466
H4	C1	C8	110.860	C5	C8	H9	109.125
C5	C8	C13	107.866	H6	C5	H7	108.450
H6	C5	C8	111.158	H6	C5	H15	108.813
H7	C5	C8	109.262	H7	C5	H15	108.752
C8	C5	H15	110.350	C8	C13	N10	113.966
C8	C13	O14	123.059	H9	C8	C13	109.372
N10	C13	O14	122.921	H11	N10	H12	118.954
H11	N10	C13	118.740	H12	N10	C13	122.294

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

using model chemistry: B3LYP/3-21G

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	-0.519	-0.484
2	H	0.191	0.113
3	H	0.216	0.133
4	H	0.177	0.137
5	C	-0.521	-0.375
6	H	0.181	0.089
7	H	0.207	0.119
8	C	-0.358	0.137
9	H	0.184	0.015
10	N	-0.756	-0.954
11	H	0.315	0.420
12	H	0.310	0.394
13	C	0.689	0.657
14	O	-0.510	-0.506
15	H	0.193	0.104

	x	y	z	Total
	0.435	2.980	-1.882	3.551
CHELPG
AIM
ESP	0.439	2.976	-1.873	3.544

	x	y	z
x	7.702	0.318	-0.035
y	0.318	7.082	-0.730
z	-0.035	-0.730	5.829

<r²>	173.080
(<r²>)^1/2	13.156

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

using model chemistry: B3LYP/3-21G

States and conformations

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