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	hartrees
Energy at 0K	-287.846063
Energy at 298.15K	-287.856348
Nuclear repulsion energy	248.372554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3749	3605	34.66
2	A	3608	3469	32.86
3	A	3126	3006	27.64
4	A	3122	3003	2.42
5	A	3109	2989	37.31
6	A	3107	2987	15.81
7	A	3040	2924	15.55
8	A	3037	2921	33.78
9	A	3025	2909	31.90
10	A	1783	1714	277.52
11	A	1611	1549	117.88
12	A	1509	1451	16.96
13	A	1493	1436	10.95
14	A	1485	1428	1.80
15	A	1479	1422	1.09
16	A	1417	1363	63.34
17	A	1400	1346	12.70
18	A	1388	1334	5.03
19	A	1330	1279	1.00
20	A	1280	1231	91.14
21	A	1195	1149	4.00
22	A	1131	1087	5.73
23	A	1126	1083	0.36
24	A	1057	1016	6.24
25	A	977	939	0.20
26	A	931	895	1.94
27	A	922	886	2.98
28	A	779	749	3.80
29	A	757	728	3.83
30	A	614	591	5.93
31	A	597	574	10.09
32	A	473	455	2.81
33	A	322	310	1.07
34	A	285	274	5.40
35	A	241	232	1.56
36	A	239	230	4.54
37	A	215	206	5.84
38	A	191	184	163.76
39	A	26	25	7.28

Atom	x (Å)	y (Å)	z (Å)
C1	1.351	1.262	-0.021
H2	0.849	2.166	-0.372
H3	1.396	1.302	1.068
H4	2.370	1.266	-0.412
C5	1.351	-1.262	-0.024
H6	0.850	-2.166	-0.376
H7	1.396	-1.304	1.065
C8	0.613	0.000	-0.466
H9	0.537	0.002	-1.558
N10	-1.814	0.001	-0.756
H11	-2.756	0.000	-0.405
H12	-1.660	0.002	-1.747
C13	-0.788	-0.000	0.136
O14	-0.977	-0.002	1.337
H15	2.370	-1.265	-0.414

	C1	H2	H3	H4	C5	H6	H7	C8	H9	N10	H11	H12	C13	O14	H15
C1		1.0917	1.0905	1.0916	2.5244	3.4825	2.7872	1.5277	2.1482	3.4850	4.3132	3.6923	2.4887	2.9766	2.7533
H2	1.0917		1.7658	1.7676	3.4825	4.3321	3.7958	2.1809	2.4884	3.4538	4.2059	3.5881	2.7630	3.3101	3.7535
H3	1.0905	1.7658		1.7719	2.7870	3.7957	2.6060	2.1583	3.0536	3.9141	4.5933	4.3533	2.7081	2.7206	3.1200
H4	1.0916	1.7676	1.7719		2.7534	3.7536	3.1204	2.1659	2.5049	4.3844	5.2798	4.4299	3.4465	3.9835	2.5310
C5	2.5244	3.4825	2.7870	2.7534		1.0917	1.0905	1.5277	2.1483	3.4854	4.3135	3.6926	2.4888	2.9764	1.0916
H6	3.4825	4.3321	3.7957	3.7536	1.0917		1.7658	2.1809	2.4884	3.4546	4.2066	3.5886	2.7632	3.3100	1.7676
H7	2.7872	3.7958	2.6060	3.1204	1.0905	1.7658		2.1583	3.0537	3.9143	4.5934	4.3534	2.7080	2.7202	1.7720
C8	1.5277	2.1809	2.1583	2.1659	1.5277	2.1809	2.1583		1.0951	2.4443	3.3696	2.6096	1.5251	2.4039	2.1659
H9	2.1482	2.4884	3.0536	2.5049	2.1483	2.4884	3.0537	1.0951		2.4835	3.4885	2.2051	2.1506	3.2670	2.5050
N10	3.4850	3.4538	3.9141	4.3844	3.4854	3.4546	3.9143	2.4443	2.4835		1.0053	1.0023	1.3592	2.2543	4.3848
H11	4.3132	4.2059	4.5933	5.2798	4.3135	4.2066	4.5934	3.3696	3.4885	1.0053		1.7319	2.0407	2.4899	5.2801
H12	3.6923	3.5881	4.3533	4.4299	3.6926	3.5886	4.3534	2.6096	2.2051	1.0023	1.7319		2.0748	3.1585	4.4303
C13	2.4887	2.7630	2.7081	3.4465	2.4888	2.7632	2.7080	1.5251	2.1506	1.3592	2.0407	2.0748		1.2159	3.4465
O14	2.9766	3.3101	2.7206	3.9835	2.9764	3.3100	2.7202	2.4039	3.2670	2.2543	2.4899	3.1585	1.2159		3.9833
H15	2.7533	3.7535	3.1200	2.5310	1.0916	1.7676	1.7720	2.1659	2.5050	4.3848	5.2801	4.4303	3.4465	3.9833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C5	111.419	C1	C8	H9	108.861
C1	C8	C13	109.216	H2	C1	H3	108.033
H2	C1	H4	108.113	H2	C1	C8	111.645
H3	C1	H4	108.588	H3	C1	C8	109.915
H4	C1	C8	110.456	C5	C8	H9	108.866
C5	C8	C13	109.219	H6	C5	H7	108.034
H6	C5	C8	111.644	H6	C5	H15	108.112
H7	C5	C8	109.914	H7	C5	H15	108.591
C8	C5	H15	110.455	C8	C13	N10	115.745
C8	C13	O14	122.168	H9	C8	C13	109.230
N10	C13	O14	122.088	H11	N10	H12	119.236
H11	N10	C13	118.547	H12	N10	C13	122.217

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

using model chemistry: B3PW91/cc-pVTZ

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	-0.264
2	H	0.088
3	H	0.110
4	H	0.087
5	C	-0.264
6	H	0.088
7	H	0.110
8	C	-0.107
9	H	0.081
10	N	-0.223
11	H	0.156
12	H	0.158
13	C	0.244
14	O	-0.353
15	H	0.087

	x	y	z	Total
	-0.243	0.004	-3.622	3.630
CHELPG
AIM
ESP

<r²>	171.999
(<r²>)^1/2	13.115

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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