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	hartrees
Energy at 0K	-287.744530
Energy at 298.15K	-287.754829
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3774	3615	38.43
2	A	3626	3473	36.79
3	A	3161	3028	28.38
4	A	3158	3025	3.44
5	A	3148	3015	37.42
6	A	3146	3014	15.32
7	A	3066	2937	17.21
8	A	3063	2934	31.91
9	A	3061	2932	33.30
10	A	1790	1715	307.51
11	A	1616	1548	132.12
12	A	1493	1430	22.49
13	A	1475	1413	9.57
14	A	1466	1404	0.70
15	A	1461	1399	2.06
16	A	1420	1360	73.61
17	A	1389	1330	6.24
18	A	1375	1317	5.21
19	A	1319	1263	0.55
20	A	1275	1222	79.08
21	A	1190	1140	2.60
22	A	1137	1089	0.24
23	A	1127	1080	5.11
24	A	1052	1008	6.65
25	A	977	935	0.30
26	A	934	895	2.51
27	A	919	880	1.63
28	A	775	742	3.15
29	A	767	735	2.88
30	A	610	585	6.66
31	A	598	572	12.00
32	A	473	453	3.24
33	A	322	308	0.87
34	A	282	270	5.11
35	A	244	234	41.12
36	A	242	232	5.28
37	A	227	217	109.54
38	A	207	198	22.64
39	A	12	11	6.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.348	1.260	-0.024
H2	0.841	2.167	-0.371
H3	1.397	1.293	1.069
H4	2.368	1.264	-0.421
C5	1.348	-1.260	-0.023
H6	0.842	-2.167	-0.370
H7	1.397	-1.293	1.070
C8	0.612	-0.000	-0.468
H9	0.529	-0.000	-1.564
N10	-1.814	-0.000	-0.754
H11	-2.757	-0.000	-0.401
H12	-1.663	-0.001	-1.746
C13	-0.784	-0.000	0.134
O14	-0.970	0.000	1.339
H15	2.369	-1.264	-0.421

	C1	H2	H3	H4	C5	H6	H7	C8	H9	N10	H11	H12	C13	O14	H15
C1		1.0954	1.0947	1.0955	2.5198	3.4816	2.7776	1.5253	2.1515	3.4812	4.3104	3.6903	2.4814	2.9694	2.7513
H2	1.0954		1.7738	1.7750	3.4816	4.3343	3.7889	2.1815	2.4934	3.4490	4.2008	3.5861	2.7557	3.3017	3.7559
H3	1.0947	1.7738		1.7795	2.7776	3.7889	2.5862	2.1570	3.0591	3.9127	4.5925	4.3547	2.7026	2.7107	3.1151
H4	1.0955	1.7750	1.7795		2.7513	3.7559	3.1151	2.1649	2.5072	4.3823	5.2793	4.4277	3.4417	3.9804	2.5278
C5	2.5198	3.4816	2.7776	2.7513		1.0954	1.0947	1.5253	2.1515	3.4813	4.3106	3.6903	2.4813	2.9695	1.0955
H6	3.4816	4.3343	3.7889	3.7559	1.0954		1.7738	2.1815	2.4934	3.4492	4.2010	3.5860	2.7556	3.3020	1.7750
H7	2.7776	3.7889	2.5862	3.1151	1.0947	1.7738		2.1570	3.0591	3.9128	4.5926	4.3547	2.7026	2.7109	1.7795
C8	1.5253	2.1815	2.1570	2.1649	1.5253	2.1815	2.1570		1.0988	2.4427	3.3695	2.6090	1.5200	2.4017	2.1649
H9	2.1515	2.4934	3.0591	2.5072	2.1515	2.4934	3.0591	1.0988		2.4794	3.4860	2.1993	2.1464	3.2672	2.5072
N10	3.4812	3.4490	3.9127	4.3823	3.4813	3.4492	3.9128	2.4427	2.4794		1.0069	1.0042	1.3602	2.2570	4.3824
H11	4.3104	4.2008	4.5925	5.2793	4.3106	4.2010	4.5926	3.3695	3.4860	1.0069		1.7348	2.0444	2.4943	5.2794
H12	3.6903	3.5861	4.3547	4.4277	3.6903	3.5860	4.3547	2.6090	2.1993	1.0042	1.7348		2.0758	3.1626	4.4277
C13	2.4814	2.7557	2.7026	3.4417	2.4813	2.7556	2.7026	1.5200	2.1464	1.3602	2.0444	2.0758		1.2194	3.4417
O14	2.9694	3.3017	2.7107	3.9804	2.9695	3.3020	2.7109	2.4017	3.2672	2.2570	2.4943	3.1626	1.2194		3.9805
H15	2.7513	3.7559	3.1151	2.5278	1.0955	1.7750	1.7795	2.1649	2.5072	4.3824	5.2794	4.4277	3.4417	3.9805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C5	111.377	C1	C8	H9	109.066
C1	C8	C13	109.133	H2	C1	H3	108.180
H2	C1	H4	108.226	H2	C1	C8	111.639
H3	C1	H4	108.678	H3	C1	C8	109.731
H4	C1	C8	110.308	C5	C8	H9	109.067
C5	C8	C13	109.133	H6	C5	H7	108.180
H6	C5	C8	111.639	H6	C5	H15	108.226
H7	C5	C8	109.731	H7	C5	H15	108.678
C8	C5	H15	110.307	C8	C13	N10	115.899
C8	C13	O14	122.112	H9	C8	C13	109.031
N10	C13	O14	121.989	H11	N10	H12	119.221
H11	N10	C13	118.703	H12	N10	C13	122.076

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

using model chemistry: B1B95/aug-cc-pVDZ

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	1.056
2	H	-0.195
3	H	-0.112
4	H	-0.193
5	C	1.056
6	H	-0.195
7	H	-0.112
8	C	-0.665
9	H	-0.496
10	N	0.093
11	H	-0.108
12	H	-0.081
13	C	0.734
14	O	-0.588
15	H	-0.193

	x	y	z	Total
	-0.123	-0.001	-3.692	3.694
CHELPG
AIM
ESP

	x	y	z
x	10.283	0.000	0.371
y	0.000	8.551	0.000
z	0.371	0.000	9.220

<r²>	171.986
(<r²>)^1/2	13.114

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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