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	hartrees
Energy at 0K	-287.475893
Energy at 298.15K
Nuclear repulsion energy	246.090025

Atom	x (Å)	y (Å)	z (Å)
C1	1.348	1.277	0.070
H2	0.841	2.210	-0.229
H3	1.370	1.238	1.171
H4	2.386	1.313	-0.303
C5	1.372	-1.256	-0.115
H6	0.887	-2.145	-0.553
H7	1.385	-1.381	0.981
C8	0.619	0.036	-0.476
H9	0.547	0.118	-1.579
N10	-1.830	0.078	-0.759
H11	-2.782	0.019	-0.404
H12	-1.685	0.121	-1.764
C13	-0.792	-0.019	0.135
O14	-0.979	-0.132	1.349
H15	2.412	-1.215	-0.480

	C1	H2	H3	H4	C5	H6	H7	C8	H9	N10	H11	H12	C13	O14	H15
C1		1.1037	1.1027	1.1036	2.5391	3.5084	2.8092	1.5389	2.1685	3.4960	4.3431	3.7281	2.5032	3.0062	2.7647
H2	1.1037		1.7850	1.7883	3.5081	4.3676	3.8279	2.1991	2.5074	3.4582	4.2375	3.6197	2.7877	3.3597	3.7770
H3	1.1027	1.7850		1.7925	2.8057	3.8277	2.6254	2.1728	3.0814	3.9127	4.6046	4.3814	2.7074	2.7249	3.1355
H4	1.1036	1.7883	1.7925		2.7684	3.7777	3.1475	2.1875	2.5378	4.4167	5.3285	4.4869	3.4744	4.0180	2.5348
C5	2.5391	3.5081	2.8057	2.7684		1.1037	1.1027	1.5383	2.1698	3.5273	4.3540	3.7362	2.5047	2.9889	1.1036
H6	3.5084	4.3676	3.8277	3.7777	1.1037		1.7847	2.1991	2.5072	3.5162	4.2618	3.6355	2.7950	3.3399	1.7880
H7	2.8092	3.8279	2.6254	3.1475	1.1027	1.7847		2.1717	3.0816	3.9358	4.6086	4.3836	2.7037	2.6994	1.7931
C8	1.5389	2.1991	2.1728	2.1875	1.5383	2.1991	2.1717		1.1080	2.4650	3.4011	2.6409	1.5386	2.4314	2.1871
H9	2.1685	2.5074	3.0814	2.5378	2.1698	2.5072	3.0816	1.1080		2.5138	3.5309	2.2396	2.1790	3.3108	2.5423
N10	3.4960	3.4582	3.9127	4.4167	3.5273	3.5162	3.9358	2.4650	2.5138		1.0180	1.0158	1.3730	2.2832	4.4434
H11	4.3431	4.2375	4.6046	5.3285	4.3540	4.2618	4.6086	3.4011	3.5309	1.0180		1.7499	2.0614	2.5189	5.3391
H12	3.7281	3.6197	4.3814	4.4869	3.7362	3.6355	4.3836	2.6409	2.2396	1.0158	1.7499		2.1031	3.2021	4.4971
C13	2.5032	2.7877	2.7074	3.4744	2.5047	2.7950	2.7037	1.5386	2.1790	1.3730	2.0614	2.1031		1.2335	3.4754
O14	3.0062	3.3597	2.7249	4.0180	2.9889	3.3399	2.6994	2.4314	3.3108	2.2832	2.5189	3.2021	1.2335		4.0028
H15	2.7647	3.7770	3.1355	2.5348	1.1036	1.7880	1.7931	2.1871	2.5423	4.4434	5.3391	4.4971	3.4754	4.0028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C5	111.204	C1	C8	H9	108.935
C1	C8	C13	108.858	H2	C1	H3	108.008
H2	C1	H4	108.226	H2	C1	C8	111.592
H3	C1	H4	108.677	H3	C1	C8	109.580
H4	C1	C8	110.670	C5	C8	H9	109.075
C5	C8	C13	108.989	H6	C5	H7	107.976
H6	C5	C8	111.631	H6	C5	H15	108.199
H7	C5	C8	109.531	H7	C5	H15	108.730
C8	C5	H15	110.685	C8	C13	N10	115.570
C8	C13	O14	122.206	H9	C8	C13	109.766
N10	C13	O14	122.221	H11	N10	H12	118.729
H11	N10	C13	118.355	H12	N10	C13	122.673

Number	Element	Mulliken
1	C	-0.480
2	H	0.159
3	H	0.185
4	H	0.155
5	C	-0.480
6	H	0.158
7	H	0.185
8	C	-0.186
9	H	0.126
10	N	-0.729
11	H	0.337
12	H	0.331
13	C	0.566
14	O	-0.483
15	H	0.155

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

using model chemistry: PBEPBE/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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	x	y	z	Total
	-0.412	0.208	-3.410	3.441
CHELPG
AIM
ESP

	x	y	z
x	8.914	-0.036	0.371
y	-0.036	6.633	-0.133
z	0.371	-0.133	7.902

<r²>	174.143
(<r²>)^1/2	13.196

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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