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	hartrees
Energy at 0K	-287.872896
Energy at 298.15K	-287.883223
Nuclear repulsion energy	246.701768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3740	3606	39.22
2	A	3596	3468	34.86
3	A	3131	3019	31.28
4	A	3127	3015	2.83
5	A	3110	2998	43.10
6	A	3107	2996	17.35
7	A	3043	2934	17.20
8	A	3040	2931	37.79
9	A	3023	2914	37.36
10	A	1763	1700	323.21
11	A	1623	1565	114.51
12	A	1520	1465	16.47
13	A	1506	1452	11.21
14	A	1497	1444	2.37
15	A	1491	1438	1.64
16	A	1425	1374	35.93
17	A	1408	1357	31.08
18	A	1401	1351	4.51
19	A	1335	1287	1.61
20	A	1280	1234	120.61
21	A	1196	1153	5.18
22	A	1133	1093	5.87
23	A	1119	1079	0.58
24	A	1059	1021	7.76
25	A	974	939	0.14
26	A	937	904	1.66
27	A	915	882	2.58
28	A	768	741	3.68
29	A	755	728	2.71
30	A	615	593	5.59
31	A	593	572	13.15
32	A	476	459	2.82
33	A	327	315	1.03
34	A	288	277	4.94
35	A	245	236	50.90
36	A	240	231	4.79
37	A	228	220	120.38
38	A	213	205	34.00
39	A	34	33	7.30

Atom	x (Å)	y (Å)	z (Å)
C1	-1.363	-1.271	-0.024
H2	-0.853	-2.177	-0.367
H3	-1.427	-1.311	1.068
H4	-2.379	-1.276	-0.434
C5	-1.363	1.272	-0.019
H6	-0.852	2.179	-0.359
H7	-1.427	1.307	1.072
C8	-0.617	0.001	-0.464
H9	-0.542	0.003	-1.560
N10	1.825	0.002	-0.764
H11	2.772	0.001	-0.411
H12	1.676	0.004	-1.760
C13	0.793	-0.000	0.135
O14	0.992	-0.003	1.345
H15	-2.378	1.279	-0.430

	C1	H2	H3	H4	C5	H6	H7	C8	H9	N10	H11	H12	C13	O14	H15
C1		1.0953	1.0939	1.0952	2.5426	3.5036	2.8024	1.5386	2.1579	3.5120	4.3433	3.7249	2.5079	3.0046	2.7740
H2	1.0953		1.7719	1.7734	3.5036	4.3559	3.8137	2.1928	2.5042	3.4751	4.2287	3.6180	2.7748	3.3258	3.7779
H3	1.0939	1.7719		1.7778	2.8025	3.8137	2.6182	2.1727	3.0679	3.9568	4.6409	4.3991	2.7420	2.7641	3.1384
H4	1.0952	1.7734	1.7778		2.7739	3.7779	3.1382	2.1756	2.5054	4.4061	5.3062	4.4536	3.4657	4.0182	2.5545
C5	2.5426	3.5036	2.8025	2.7739		1.0953	1.0939	1.5387	2.1580	3.5114	4.3428	3.7241	2.5079	3.0051	1.0952
H6	3.5036	4.3559	3.8137	3.7779	1.0953		1.7719	2.1929	2.5042	3.4740	4.2277	3.6165	2.7746	3.3264	1.7734
H7	2.8024	3.8137	2.6182	3.1382	1.0939	1.7719		2.1727	3.0679	3.9563	4.6405	4.3984	2.7421	2.7647	1.7778
C8	1.5386	2.1928	2.1727	2.1756	1.5387	2.1929	2.1727		1.0987	2.4611	3.3894	2.6342	1.5322	2.4210	2.1756
H9	2.1579	2.5042	3.0679	2.5054	2.1580	2.5042	3.0679	1.0987		2.4972	3.5068	2.2264	2.1569	3.2847	2.5054
N10	3.5120	3.4751	3.9568	4.4061	3.5114	3.4740	3.9563	2.4611	2.4972		1.0100	1.0072	1.3682	2.2674	4.4056
H11	4.3433	4.2287	4.6409	5.3062	4.3428	4.2277	4.6405	3.3894	3.5068	1.0100		1.7380	2.0522	2.5000	5.3058
H12	3.7249	3.6180	4.3991	4.4536	3.7241	3.6165	4.3984	2.6342	2.2264	1.0072	1.7380		2.0898	3.1792	4.4528
C13	2.5079	2.7748	2.7420	3.4657	2.5079	2.7746	2.7421	1.5322	2.1569	1.3682	2.0522	2.0898		1.2266	3.4657
O14	3.0046	3.3258	2.7641	4.0182	3.0051	3.3264	2.7647	2.4210	3.2847	2.2674	2.5000	3.1792	1.2266		4.0186
H15	2.7740	3.7779	3.1384	2.5545	1.0952	1.7734	1.7778	2.1756	2.5054	4.4056	5.3058	4.4528	3.4657	4.0186

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C5	111.432	C1	C8	H9	108.665
C1	C8	C13	109.510	H2	C1	H3	108.072
H2	C1	H4	108.111	H2	C1	C8	111.613
H3	C1	H4	108.610	H3	C1	C8	110.098
H4	C1	C8	110.248	C5	C8	H9	108.665
C5	C8	C13	109.506	H6	C5	H7	108.073
H6	C5	C8	111.613	H6	C5	H15	108.112
H7	C5	C8	110.098	H7	C5	H15	108.610
C8	C5	H15	110.248	C8	C13	N10	115.987
C8	C13	O14	122.301	H9	C8	C13	109.021
N10	C13	O14	121.713	H11	N10	H12	118.989
H11	N10	C13	118.509	H12	N10	C13	122.502

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

using model chemistry: B3LYP/6-31+G**

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	-0.570	-0.359
2	H	0.147	0.077
3	H	0.177	0.106
4	H	0.144	0.100
5	C	-0.570	-0.359
6	H	0.147	0.077
7	H	0.177	0.106
8	C	0.192	0.158
9	H	0.104	0.001
10	N	-0.544	-1.076
11	H	0.316	0.455
12	H	0.291	0.418
13	C	0.364	0.807
14	O	-0.520	-0.610
15	H	0.144	0.100

	x	y	z	Total
	0.032	0.009	-3.808	3.808
CHELPG
AIM
ESP	0.035	0.009	-3.781	3.781

	x	y	z
x	9.706	0.005	-0.354
y	0.005	7.939	0.003
z	-0.354	0.003	8.861

<r²>	174.815
(<r²>)^1/2	13.222

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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