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	hartrees
Energy at 0K	-287.963924
Energy at 298.15K	-287.974262
HF Energy	-287.963924
Nuclear repulsion energy	247.678677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3721	3601	34.84
2	A	3585	3468	31.86
3	A	3110	3009	29.97
4	A	3106	3005	2.40
5	A	3091	2990	40.27
6	A	3089	2988	16.12
7	A	3033	2934	16.40
8	A	3030	2931	33.30
9	A	3012	2914	31.71
10	A	1751	1694	304.93
11	A	1619	1566	102.21
12	A	1515	1466	14.05
13	A	1502	1453	9.95
14	A	1493	1444	1.51
15	A	1488	1439	1.42
16	A	1423	1377	35.65
17	A	1399	1354	30.65
18	A	1398	1353	3.49
19	A	1336	1292	1.36
20	A	1278	1236	121.49
21	A	1197	1158	5.90
22	A	1134	1097	6.71
23	A	1117	1081	0.68
24	A	1058	1024	7.59
25	A	975	943	0.11
26	A	938	907	1.43
27	A	911	881	2.54
28	A	774	749	3.51
29	A	752	727	3.22
30	A	616	596	5.90
31	A	591	572	10.20
32	A	476	461	2.96
33	A	326	315	1.12
34	A	286	277	5.61
35	A	243	235	15.73
36	A	237	230	3.90
37	A	222	214	127.68
38	A	211	204	30.32
39	A	31	30	6.78

Atom	x (Å)	y (Å)	z (Å)
C1	-1.358	-1.267	-0.021
H2	-0.851	-2.170	-0.365
H3	-1.417	-1.306	1.066
H4	-2.371	-1.273	-0.425
C5	-1.358	1.268	-0.022
H6	-0.850	2.170	-0.366
H7	-1.417	1.307	1.065
C8	-0.616	-0.000	-0.462
H9	-0.538	-0.000	-1.553
N10	1.819	-0.000	-0.759
H11	2.762	-0.000	-0.410
H12	1.668	-0.000	-1.750
C13	0.791	-0.000	0.135
O14	0.988	0.001	1.337
H15	-2.371	1.273	-0.426

	C1	H2	H3	H4	C5	H6	H7	C8	H9	N10	H11	H12	C13	O14	H15
C1		1.0910	1.0894	1.0906	2.5349	3.4915	2.7944	1.5334	2.1509	3.4991	4.3283	3.7085	2.4996	2.9926	2.7647
H2	1.0910		1.7650	1.7661	3.4915	4.3397	3.8016	2.1846	2.4934	3.4628	4.2150	3.6016	2.7664	3.3150	3.7641
H3	1.0894	1.7650		1.7704	2.7944	3.8016	2.6124	2.1640	3.0559	3.9381	4.6206	4.3766	2.7288	2.7501	3.1282
H4	1.0906	1.7661	1.7704		2.7647	3.7641	3.1282	2.1682	2.5008	4.3918	5.2888	4.4373	3.4542	4.0011	2.5461
C5	2.5349	3.4915	2.7944	2.7647		1.0910	1.0894	1.5334	2.1509	3.4989	4.3279	3.7081	2.4996	2.9922	1.0906
H6	3.4915	4.3397	3.8016	3.7641	1.0910		1.7650	2.1846	2.4934	3.4624	4.2141	3.6009	2.7665	3.3144	1.7661
H7	2.7944	3.8016	2.6124	3.1282	1.0894	1.7650		2.1640	3.0559	3.9378	4.6201	4.3762	2.7288	2.7497	1.7704
C8	1.5334	2.1846	2.1640	2.1682	1.5334	2.1846	2.1640		1.0936	2.4531	3.3788	2.6221	1.5287	2.4108	2.1682
H9	2.1509	2.4934	3.0559	2.5008	2.1509	2.4934	3.0559	1.0936		2.4866	3.4923	2.2142	2.1483	3.2683	2.5009
N10	3.4991	3.4628	3.9381	4.3918	3.4989	3.4624	3.9378	2.4531	2.4866		1.0060	1.0026	1.3627	2.2554	4.3916
H11	4.3283	4.2150	4.6206	5.2888	4.3279	4.2141	4.6201	3.3788	3.4923	1.0060		1.7308	2.0452	2.4900	5.2884
H12	3.7085	3.6016	4.3766	4.4373	3.7081	3.6009	4.3762	2.6221	2.2142	1.0026	1.7308		2.0795	3.1617	4.4370
C13	2.4996	2.7664	2.7288	3.4542	2.4996	2.7665	2.7288	1.5287	2.1483	1.3627	2.0452	2.0795		1.2182	3.4542
O14	2.9926	3.3150	2.7501	4.0011	2.9922	3.3144	2.7497	2.4108	3.2683	2.2554	2.4900	3.1617	1.2182		4.0008
H15	2.7647	3.7641	3.1282	2.5461	1.0906	1.7661	1.7704	2.1682	2.5009	4.3916	5.2884	4.4370	3.4542	4.0008

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C5	111.495	C1	C8	H9	108.768
C1	C8	C13	109.436	H2	C1	H3	108.096
H2	C1	H4	108.108	H2	C1	C8	111.591
H3	C1	H4	108.612	H3	C1	C8	110.041
H4	C1	C8	110.306	C5	C8	H9	108.769
C5	C8	C13	109.437	H6	C5	H7	108.096
H6	C5	C8	111.591	H6	C5	H15	108.108
H7	C5	C8	110.041	H7	C5	H15	108.611
C8	C5	H15	110.306	C8	C13	N10	115.963
C8	C13	O14	122.314	H9	C8	C13	108.891
N10	C13	O14	121.723	H11	N10	H12	119.010
H11	N10	C13	118.632	H12	N10	C13	122.358

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

using model chemistry: B3LYP/aug-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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All results from a given calculation for C4H9NO (Propanamide, 2-methyl-)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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