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	hartrees
Energy at 0K	-287.835861
Energy at 298.15K	-287.846220
Nuclear repulsion energy	248.550654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3781	3608	26.91
2	A	3643	3477	27.83
3	A	3152	3009	32.91
4	A	3147	3003	7.70
5	A	3131	2988	45.38
6	A	3129	2986	21.28
7	A	3062	2922	17.54
8	A	3058	2919	37.69
9	A	3045	2906	38.86
10	A	1817	1734	295.95
11	A	1663	1588	120.56
12	A	1538	1468	22.13
13	A	1522	1452	13.90
14	A	1511	1443	2.16
15	A	1504	1435	1.73
16	A	1439	1374	74.50
17	A	1425	1360	6.32
18	A	1409	1345	7.94
19	A	1344	1283	1.52
20	A	1301	1242	91.73
21	A	1210	1154	3.59
22	A	1149	1097	5.90
23	A	1143	1091	0.36
24	A	1076	1027	6.99
25	A	988	943	0.25
26	A	940	897	2.34
27	A	935	892	3.27
28	A	791	755	6.90
29	A	769	734	3.76
30	A	621	593	6.39
31	A	609	581	15.60
32	A	479	457	3.20
33	A	327	312	0.81
34	A	296	282	4.39
35	A	248	236	5.95
36	A	244	233	13.13
37	A	224	214	42.18
38	A	205	196	167.79
39	A	22	21	9.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.386	-1.196	-0.292
H2	-0.918	-2.014	-0.843
H3	-1.420	-1.478	0.761
H4	-2.410	-1.086	-0.656
C5	-1.309	1.264	0.260
H6	-0.777	2.208	0.118
H7	-1.358	1.064	1.331
C8	-0.612	0.109	-0.456
H9	-0.539	0.347	-1.524
N10	1.814	0.207	-0.723
H11	2.755	0.124	-0.378
H12	1.671	0.490	-1.673
C13	0.787	-0.060	0.126
O14	0.968	-0.400	1.277
H15	-2.328	1.391	-0.114

	C1	H2	H3	H4	C5	H6	H7	C8	H9	N10	H11	H12	C13	O14	H15
C1		1.0925	1.0907	1.0924	2.5220	3.4816	2.7825	1.5258	2.1485	3.5207	4.3471	3.7541	2.4876	2.9389	2.7589
H2	1.0925		1.7645	1.7677	3.4812	4.3325	3.7946	2.1798	2.4870	3.5231	4.2753	3.6962	2.7690	3.2645	3.7577
H3	1.0907	1.7645		1.7722	2.7895	3.7961	2.6058	2.1571	3.0545	3.9372	4.6148	4.3991	2.6994	2.6707	3.1339
H4	1.0924	1.7677	1.7722		2.7521	3.7570	3.1113	2.1685	2.5119	4.4187	5.3125	4.4917	3.4480	3.9523	2.5375
C5	2.5220	3.4812	2.7895	2.7521		1.0926	1.0911	1.5277	2.1486	3.4411	4.2689	3.6354	2.4828	2.9984	1.0924
H6	3.4816	4.3325	3.7961	3.7570	1.0926		1.7657	2.1823	2.4929	3.3806	4.1308	3.4859	2.7547	3.3454	1.7674
H7	2.7825	3.7946	2.6058	3.1113	1.0911	1.7657		2.1598	3.0559	3.8751	4.5518	4.3044	2.7046	2.7489	1.7712
C8	1.5258	2.1798	2.1571	2.1685	1.5277	2.1823	2.1598		1.0967	2.4428	3.3677	2.6146	1.5246	2.3999	2.1695
H9	2.1485	2.4870	3.0545	2.5119	2.1486	2.4929	3.0559	1.0967		2.4906	3.4952	2.2199	2.1562	3.2677	2.5056
N10	3.5207	3.5231	3.9372	4.4187	3.4411	3.3806	3.8751	2.4428	2.4906		1.0050	1.0020	1.3589	2.2543	4.3511
H11	4.3471	4.2753	4.6148	5.3125	4.2689	4.1308	4.5518	3.3677	3.4952	1.0050		1.7280	2.0397	2.4911	5.2449
H12	3.7541	3.6962	4.3991	4.4917	3.6354	3.4859	4.3044	2.6146	2.2199	1.0020	1.7280		2.0784	3.1603	4.3855
C13	2.4876	2.7690	2.6994	3.4480	2.4828	2.7547	2.7046	1.5246	2.1562	1.3589	2.0397	2.0784		1.2136	3.4446
O14	2.9389	3.2645	2.6707	3.9523	2.9984	3.3454	2.7489	2.3999	3.2677	2.2543	2.4911	3.1603	1.2136		4.0009
H15	2.7589	3.7577	3.1339	2.5375	1.0924	1.7674	1.7712	2.1695	2.5056	4.3511	5.2449	4.3855	3.4446	4.0009

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C5	111.366	C1	C8	H9	108.922
C1	C8	C13	109.272	H2	C1	H3	107.846
H2	C1	H4	108.012	H2	C1	C8	111.649
H3	C1	H4	108.538	H3	C1	C8	109.939
H4	C1	C8	110.750	C5	C8	H9	108.802
C5	C8	C13	108.860	H6	C5	H7	107.920
H6	C5	C8	111.711	H6	C5	H15	107.978
H7	C5	C8	110.002	H7	C5	H15	108.421
C8	C5	H15	110.698	C8	C13	N10	115.685
C8	C13	O14	122.017	H9	C8	C13	109.600
N10	C13	O14	122.295	H11	N10	H12	118.847
H11	N10	C13	118.506	H12	N10	C13	122.644

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

using model chemistry: mPW1PW91/6-311G*

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	-0.640
2	H	0.226
3	H	0.247
4	H	0.221
5	C	-0.640
6	H	0.225
7	H	0.246
8	C	-0.380
9	H	0.208
10	N	-0.818
11	H	0.364
12	H	0.362
13	C	0.551
14	O	-0.392
15	H	0.223

	x	y	z	Total
	0.342	1.087	-3.481	3.663
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>	171.702
(<r²>)^1/2	13.104

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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