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	hartrees
Energy at 0K	-287.785131
Energy at 298.15K	-287.795230
HF Energy	-287.785131
Nuclear repulsion energy	247.027910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3667	3611	24.45
2	A	3526	3472	17.95
3	A	3068	3021	35.82
4	A	3064	3017	3.06
5	A	3049	3003	45.41
6	A	3047	3000	18.72
7	A	2984	2938	20.84
8	A	2981	2935	40.16
9	A	2963	2918	36.48
10	A	1707	1681	282.21
11	A	1584	1560	88.02
12	A	1486	1463	11.93
13	A	1471	1449	9.42
14	A	1463	1440	1.36
15	A	1457	1435	1.10
16	A	1390	1369	30.03
17	A	1364	1343	2.80
18	A	1361	1340	31.19
19	A	1304	1284	1.87
20	A	1246	1227	117.77
21	A	1172	1154	5.38
22	A	1107	1090	6.30
23	A	1093	1076	0.97
24	A	1030	1014	7.07
25	A	956	941	0.08
26	A	918	904	1.18
27	A	893	880	2.85
28	A	752	741	1.73
29	A	733	722	3.97
30	A	601	591	4.51
31	A	582	574	8.73
32	A	469	462	2.79
33	A	322	317	1.13
34	A	283	278	5.13
35	A	237	233	0.59
36	A	234	231	3.96
37	A	207	204	0.99
38	A	163	161	160.69
39	A	7	7	7.48

Atom	x (Å)	y (Å)	z (Å)
C1	-1.360	-1.269	-0.021
H2	-0.846	-2.173	-0.362
H3	-1.421	-1.302	1.070
H4	-2.376	-1.275	-0.429
C5	-1.360	1.269	-0.022
H6	-0.846	2.173	-0.363
H7	-1.421	1.302	1.070
C8	-0.617	-0.000	-0.465
H9	-0.541	-0.000	-1.560
N10	1.820	-0.000	-0.766
H11	2.768	0.000	-0.422
H12	1.661	-0.000	-1.759
C13	0.792	-0.000	0.138
O14	0.991	0.000	1.346
H15	-2.375	1.275	-0.430

	C1	H2	H3	H4	C5	H6	H7	C8	H9	N10	H11	H12	C13	O14	H15
C1		1.0948	1.0934	1.0948	2.5372	3.4967	2.7934	1.5352	2.1556	3.5034	4.3368	3.7086	2.5030	3.0007	2.7691
H2	1.0948		1.7723	1.7751	3.4967	4.3465	3.8026	2.1876	2.5000	3.4631	4.2176	3.5999	2.7671	3.3191	3.7728
H3	1.0934	1.7723		1.7776	2.7934	3.8026	2.6042	2.1670	3.0636	3.9459	4.6335	4.3816	2.7317	2.7549	3.1305
H4	1.0948	1.7751	1.7776		2.7691	3.7728	3.1305	2.1721	2.5035	4.3977	5.2991	4.4369	3.4614	4.0138	2.5499
C5	2.5372	3.4967	2.7934	2.7691		1.0948	1.0934	1.5352	2.1556	3.5033	4.3366	3.7085	2.5030	3.0006	1.0948
H6	3.4967	4.3465	3.8026	3.7728	1.0948		1.7723	2.1877	2.5000	3.4630	4.2172	3.5997	2.7671	3.3188	1.7751
H7	2.7934	3.8026	2.6042	3.1305	1.0934	1.7723		2.1670	3.0636	3.9459	4.6334	4.3814	2.7317	2.7547	1.7776
C8	1.5352	2.1876	2.1670	2.1721	1.5352	2.1877	2.1670		1.0981	2.4557	3.3854	2.6203	1.5328	2.4216	2.1721
H9	2.1556	2.5000	3.0636	2.5035	2.1556	2.5000	3.0636	1.0981		2.4912	3.4994	2.2113	2.1591	3.2853	2.5035
N10	3.5034	3.4631	3.9459	4.3977	3.5033	3.4630	3.9459	2.4557	2.4912		1.0085	1.0057	1.3687	2.2690	4.3977
H11	4.3368	4.2176	4.6335	5.2991	4.3366	4.2172	4.6334	3.3854	3.4994	1.0085		1.7358	2.0536	2.5069	5.2990
H12	3.7086	3.5999	4.3816	4.4369	3.7085	3.5997	4.3814	2.6203	2.2113	1.0057	1.7358		2.0866	3.1767	4.4368
C13	2.5030	2.7671	2.7317	3.4614	2.5030	2.7671	2.7317	1.5328	2.1591	1.3687	2.0536	2.0866		1.2243	3.4614
O14	3.0007	3.3191	2.7549	4.0138	3.0006	3.3188	2.7547	2.4216	3.2853	2.2690	2.5069	3.1767	1.2243		4.0137
H15	2.7691	3.7728	3.1305	2.5499	1.0948	1.7751	1.7776	2.1721	2.5035	4.3977	5.2990	4.4368	3.4614	4.0137

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	C5	111.445	C1	C8	H9	108.749
C1	C8	C13	109.339	H2	C1	H3	108.173
H2	C1	H4	108.327	H2	C1	C8	111.467
H3	C1	H4	108.652	H3	C1	C8	109.912
H4	C1	C8	110.233	C5	C8	H9	108.749
C5	C8	C13	109.340	H6	C5	H7	108.173
H6	C5	C8	111.467	H6	C5	H15	108.327
H7	C5	C8	109.912	H7	C5	H15	108.652
C8	C5	H15	110.233	C8	C13	N10	115.516
C8	C13	O14	122.484	H9	C8	C13	109.184
N10	C13	O14	122.000	H11	N10	H12	119.036
H11	N10	C13	118.720	H12	N10	C13	122.244

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

using model chemistry: B97D3/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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Number	Element	Mulliken
1	C	-0.656
2	H	0.098
3	H	0.170
4	H	0.104
5	C	-0.656
6	H	0.098
7	H	0.170
8	C	0.748
9	H	0.042
10	N	-0.206
11	H	0.031
12	H	-0.001
13	C	0.816
14	O	-0.863
15	H	0.104

	x	y	z	Total
	0.117	-0.000	-3.595	3.597
CHELPG
AIM
ESP

	x	y	z
x	10.934	-0.001	-0.434
y	-0.001	8.928	0.000
z	-0.434	0.000	9.651

<r²>	174.120
(<r²>)^1/2	13.195

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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