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	hartrees
Energy at 0K	-286.137043
Energy at 298.15K	-286.147568
Nuclear repulsion energy	244.594168

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3534	3515	11.10
2	A	3402	3383	8.80
3	A	3063	3046	18.24
4	A	3043	3026	19.72
5	A	3040	3023	36.85
6	A	3035	3019	24.66
7	A	2983	2967	20.44
8	A	2973	2957	23.38
9	A	2972	2955	25.51
10	A	1672	1663	164.56
11	A	1618	1609	50.55
12	A	1544	1535	12.03
13	A	1530	1522	8.64
14	A	1522	1513	6.74
15	A	1514	1506	1.72
16	A	1424	1416	21.15
17	A	1407	1399	7.78
18	A	1349	1341	13.05
19	A	1315	1308	17.47
20	A	1252	1245	118.66
21	A	1187	1180	3.10
22	A	1113	1107	8.86
23	A	1092	1086	4.98
24	A	1043	1038	4.47
25	A	965	960	1.13
26	A	946	941	3.04
27	A	869	864	4.60
28	A	757	753	17.97
29	A	710	707	8.91
30	A	594	591	15.63
31	A	584	581	34.16
32	A	468	465	10.24
33	A	440	438	202.57
34	A	340	338	0.86
35	A	296	295	7.30
36	A	241	240	4.99
37	A	232	231	0.20
38	A	204	203	0.70
39	A	45	45	5.39

Atom	x (Å)	y (Å)	z (Å)
C1	-1.569	-0.985	-0.455
H2	-1.315	-1.652	-1.296
H3	-1.426	-1.547	0.481
H4	-2.622	-0.676	-0.553
C5	-1.134	1.305	0.613
H6	-0.453	2.171	0.657
H7	-1.174	0.841	1.613
C8	-0.630	0.248	-0.424
H9	-0.575	0.718	-1.422
N10	1.811	0.581	-0.473
H11	2.771	0.375	-0.188
H12	1.642	1.349	-1.124
C13	0.788	-0.212	0.016
O14	0.985	-1.179	0.788
H15	-2.143	1.657	0.343

	C1	H2	H3	H4	C5	H6	H7	C8	H9	N10	H11	H12	C13	O14	H15
C1		1.1027	1.1008	1.1018	2.5639	3.5275	2.7868	1.5499	2.1963	3.7242	4.5560	4.0254	2.5247	2.8467	2.8191
H2	1.1027		1.7829	1.7921	3.5243	4.3789	3.8333	2.1998	2.4866	3.9282	4.6942	4.2168	2.8667	3.1393	3.7845
H3	1.1008	1.7829		1.8047	2.8691	3.8469	2.6541	2.1614	3.0778	3.9883	4.6642	4.5133	2.6263	2.4576	3.2857
H4	1.1018	1.7921	1.8047		2.7385	3.7785	3.0149	2.1998	2.6249	4.6077	5.5068	4.7548	3.4882	3.8807	2.5450
C5	2.5639	3.5243	2.8691	2.7385		1.1029	1.1025	1.5645	2.1907	3.2206	4.0933	3.2749	2.5200	3.2691	1.1026
H6	3.5275	4.3789	3.8469	3.7785	1.1029		1.7898	2.2136	2.5392	2.9881	3.7861	2.8698	2.7622	3.6479	1.7943
H7	2.7868	3.8333	2.6541	3.0149	1.1025	1.7898		2.1902	3.0957	3.6502	4.3616	3.9594	2.7399	3.0690	1.7937
C8	1.5499	2.1998	2.1614	2.1998	1.5645	2.2136	2.1902		1.1044	2.4632	3.4116	2.6198	1.5542	2.4723	2.2056
H9	2.1963	2.4866	3.0778	2.6249	2.1907	2.5392	3.0957	1.1044		2.5706	3.5827	2.3239	2.1887	3.3039	2.5409
N10	3.7242	3.9282	3.9883	4.6077	3.2206	2.9881	3.6502	2.4632	2.5706		1.0231	1.0210	1.3829	2.3170	4.1777
H11	4.5560	4.6942	4.6642	5.5068	4.0933	3.7861	4.3616	3.4116	3.5827	1.0231		1.7606	2.0783	2.5612	5.1064
H12	4.0254	4.2168	4.5133	4.7548	3.2749	2.8698	3.9594	2.6198	2.3239	1.0210	1.7606		2.1132	3.2371	4.0710
C13	2.5247	2.8667	2.6263	3.4882	2.5200	2.7622	2.7399	1.5542	2.1887	1.3829	2.0783	2.1132		1.2530	3.4916
O14	2.8467	3.1393	2.4576	3.8807	3.2691	3.6479	3.0690	2.4723	3.3039	2.3170	2.5612	3.2371	1.2530		4.2454
H15	2.8191	3.7845	3.2857	2.5450	1.1026	1.7943	1.7937	2.2056	2.5409	4.1777	5.1064	4.0710	3.4916	4.2454

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C5	110.819	C1	C8	H9	110.547
C1	C8	C13	108.848	H2	C1	H3	108.024
H2	C1	H4	108.767	H2	C1	C8	110.927
H3	C1	H4	110.042	H3	C1	C8	108.059
H4	C1	C8	110.976	C5	C8	H9	109.113
C5	C8	C13	107.805	H6	C5	H7	108.495
H6	C5	C8	110.983	H6	C5	H15	108.889
H7	C5	C8	109.190	H7	C5	H15	108.863
C8	C5	H15	110.373	C8	C13	N10	113.868
C8	C13	O14	123.097	H9	C8	C13	109.660
N10	C13	O14	122.973	H11	N10	H12	118.921
H11	N10	C13	118.727	H12	N10	C13	122.337

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

using model chemistry: BLYP/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
1	C	-0.490
2	H	0.176
3	H	0.201
4	H	0.164
5	C	-0.489
6	H	0.168
7	H	0.193
8	C	-0.313
9	H	0.163
10	N	-0.691
11	H	0.296
12	H	0.292
13	C	0.624
14	O	-0.472
15	H	0.178

	x	y	z	Total
	0.572	2.788	-1.917	3.432
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	175.731
(<r²>)^1/2	13.256

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

using model chemistry: BLYP/3-21G

States and conformations

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