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	hartrees
Energy at 0K	-287.841023
Energy at 298.15K	-287.851058
Nuclear repulsion energy	246.983396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3723	3567	27.70
2	A	3593	3442	30.08
3	A	3139	3008	33.41
4	A	3135	3003	2.68
5	A	3117	2986	43.35
6	A	3114	2984	20.15
7	A	3054	2925	14.47
8	A	3050	2922	35.45
9	A	3026	2899	38.36
10	A	1801	1725	252.36
11	A	1642	1573	109.13
12	A	1545	1480	12.23
13	A	1531	1467	9.54
14	A	1524	1460	1.34
15	A	1516	1452	0.54
16	A	1444	1383	24.68
17	A	1422	1363	36.12
18	A	1421	1361	2.79
19	A	1353	1297	2.54
20	A	1295	1241	112.10
21	A	1209	1159	4.04
22	A	1144	1096	6.20
23	A	1130	1082	0.03
24	A	1068	1023	5.78
25	A	983	942	0.15
26	A	945	905	2.15
27	A	920	881	3.33
28	A	775	743	7.06
29	A	758	726	3.59
30	A	615	589	5.99
31	A	600	575	13.94
32	A	476	456	3.25
33	A	326	312	0.81
34	A	292	280	5.17
35	A	245	235	5.42
36	A	242	232	0.11
37	A	218	209	0.29
38	A	51	48	230.55
39	A	30	29	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	1.358	1.270	-0.023
H2	0.858	2.176	-0.383
H3	1.393	1.314	1.070
H4	2.385	1.272	-0.408
C5	1.359	-1.270	-0.023
H6	0.858	-2.176	-0.383
H7	1.394	-1.314	1.070
C8	0.616	-0.000	-0.471
H9	0.543	-0.000	-1.568
N10	-1.826	-0.000	-0.759
H11	-2.771	-0.000	-0.402
H12	-1.683	-0.001	-1.757
C13	-0.792	-0.000	0.136
O14	-0.979	0.000	1.346
H15	2.385	-1.272	-0.407

	C1	H2	H3	H4	C5	H6	H7	C8	H9	N10	H11	H12	C13	O14	H15
C1		1.0961	1.0944	1.0958	2.5394	3.5004	2.8055	1.5374	2.1595	3.5060	4.3370	3.7243	2.5023	2.9912	2.7677
H2	1.0961		1.7721	1.7746	3.5004	4.3519	3.8179	2.1911	2.4975	3.4751	4.2313	3.6166	2.7795	3.3308	3.7708
H3	1.0944	1.7721		1.7795	2.8055	3.8179	2.6278	2.1689	3.0670	3.9285	4.6083	4.3798	2.7153	2.7256	3.1386
H4	1.0958	1.7746	1.7795		2.7678	3.7709	3.1386	2.1793	2.5211	4.4122	5.3103	4.4707	3.4646	4.0003	2.5438
C5	2.5394	3.5004	2.8055	2.7678		1.0961	1.0944	1.5374	2.1595	3.5061	4.3370	3.7242	2.5023	2.9914	1.0958
H6	3.5004	4.3519	3.8179	3.7709	1.0961		1.7721	2.1911	2.4975	3.4753	4.2314	3.6165	2.7795	3.3311	1.7746
H7	2.8055	3.8179	2.6278	3.1386	1.0944	1.7721		2.1689	3.0670	3.9286	4.6083	4.3797	2.7153	2.7258	1.7795
C8	1.5374	2.1911	2.1689	2.1793	1.5374	2.1911	2.1689		1.0992	2.4588	3.3880	2.6346	1.5334	2.4173	2.1793
H9	2.1595	2.4975	3.0670	2.5211	2.1595	2.4975	3.0670	1.0992		2.5028	3.5130	2.2342	2.1645	3.2867	2.5211
N10	3.5060	3.4751	3.9285	4.4122	3.5061	3.4753	3.9286	2.4588	2.5028		1.0105	1.0079	1.3676	2.2686	4.4123
H11	4.3370	4.2313	4.6083	5.3103	4.3370	4.2314	4.6083	3.3880	3.5130	1.0105		1.7374	2.0512	2.5034	5.3104
H12	3.7243	3.6166	4.3798	4.4707	3.7242	3.6165	4.3797	2.6346	2.2342	1.0079	1.7374		2.0925	3.1814	4.4706
C13	2.5023	2.7795	2.7153	3.4646	2.5023	2.7795	2.7153	1.5334	2.1645	1.3676	2.0512	2.0925		1.2236	3.4646
O14	2.9912	3.3308	2.7256	4.0003	2.9914	3.3311	2.7258	2.4173	3.2867	2.2686	2.5034	3.1814	1.2236		4.0005
H15	2.7677	3.7708	3.1386	2.5438	1.0958	1.7746	1.7795	2.1793	2.5211	4.4123	5.3104	4.4706	3.4646	4.0005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C5	111.351	C1	C8	H9	108.836
C1	C8	C13	109.146	H2	C1	H3	108.004
H2	C1	H4	108.117	H2	C1	C8	111.508
H3	C1	H4	108.682	H3	C1	C8	109.857
H4	C1	C8	110.585	C5	C8	H9	108.836
C5	C8	C13	109.145	H6	C5	H7	108.003
H6	C5	C8	111.508	H6	C5	H15	108.117
H7	C5	C8	109.857	H7	C5	H15	108.682
C8	C5	H15	110.584	C8	C13	N10	115.776
C8	C13	O14	122.116	H9	C8	C13	109.505
N10	C13	O14	122.108	H11	N10	H12	118.797
H11	N10	C13	118.430	H12	N10	C13	122.773

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

using model chemistry: B3LYPultrafine/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	-0.444
2	H	0.145
3	H	0.174
4	H	0.142
5	C	-0.444
6	H	0.145
7	H	0.174
8	C	-0.154
9	H	0.112
10	N	-0.752
11	H	0.339
12	H	0.334
13	C	0.603
14	O	-0.518
15	H	0.142

	x	y	z	Total
	-0.301	-0.002	-3.523	3.536
CHELPG
AIM
ESP

	x	y	z
x	8.465	0.000	0.318
y	0.000	6.404	0.000
z	0.318	0.000	7.666

<r²>	173.464
(<r²>)^1/2	13.171

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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