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	hartrees
Energy at 0K	-287.914694
Energy at 298.15K	-287.925017
Nuclear repulsion energy	238.352508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3727	3602	20.90
2	A	3596	3475	22.41
3	A	3099	2995	56.33
4	A	3090	2986	51.04
5	A	3069	2966	16.01
6	A	3047	2944	24.49
7	A	3035	2933	30.42
8	A	3022	2920	32.65
9	A	3011	2909	13.62
10	A	1784	1724	301.39
11	A	1654	1599	106.32
12	A	1526	1475	8.75
13	A	1519	1467	8.90
14	A	1510	1459	2.81
15	A	1483	1433	7.86
16	A	1429	1381	2.06
17	A	1418	1370	59.52
18	A	1369	1323	33.03
19	A	1333	1289	37.07
20	A	1280	1236	52.45
21	A	1263	1220	11.68
22	A	1144	1105	1.18
23	A	1126	1088	2.53
24	A	1081	1045	1.94
25	A	1052	1016	2.77
26	A	929	898	2.66
27	A	895	865	1.07
28	A	846	818	3.58
29	A	755	730	6.21
30	A	675	652	7.08
31	A	617	597	15.20
32	A	522	504	6.59
33	A	426	412	2.12
34	A	343	331	2.50
35	A	245	237	1.04
36	A	208	201	227.42
37	A	187	181	8.04
38	A	90	87	1.38
39	A	36	35	3.95

Atom	x (Å)	y (Å)	z (Å)
C1	-2.737	-0.200	0.039
H2	-2.884	-0.347	1.114
H3	-3.527	0.470	-0.310
H4	-2.889	-1.168	-0.448
C5	-1.352	0.376	-0.261
H6	-1.248	0.554	-1.337
H7	-1.230	1.351	0.216
C8	-0.216	-0.536	0.207
H9	-0.251	-1.498	-0.319
H10	-0.345	-0.768	1.273
N11	2.191	-0.770	-0.145
H12	3.130	-0.406	-0.161
H13	2.062	-1.767	-0.124
C14	1.161	0.108	0.052
O15	1.339	1.310	0.111

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0949	1.0933	1.0950	1.5291	2.1628	2.1689	2.5484	2.8270	2.7509	4.9637	5.8738	5.0509	3.9095	4.3465
H2	1.0949		1.7636	1.7650	2.1817	3.0815	2.5345	2.8238	3.2108	2.5786	5.2453	6.1478	5.2924	4.2062	4.6455
H3	1.0933	1.7636		1.7636	2.1775	2.5007	2.5154	3.4988	3.8216	3.7639	5.8529	6.7160	6.0231	4.7156	4.9555
H4	1.0950	1.7650	1.7636		2.1865	2.5396	3.0884	2.8237	2.6618	3.0981	5.1045	6.0741	4.9980	4.2756	4.9324
C5	1.5291	2.1817	2.1775	2.1865		1.0955	1.0924	1.5301	2.1737	2.1625	3.7252	4.5508	4.0331	2.5464	2.8726
H6	2.1628	3.0815	2.5007	2.5396	1.0955		1.7453	2.1540	2.4984	3.0624	3.8733	4.6341	4.2213	2.8167	3.0596
H7	2.1689	2.5345	2.5154	3.0884	1.0924	1.7453		2.1422	3.0590	2.5278	4.0408	4.7157	4.5467	2.6995	2.5712
C8	2.5484	2.8238	3.4988	2.8237	1.5301	2.1540	2.1422		1.0964	1.0984	2.4437	3.3690	2.6104	1.5281	2.4158
H9	2.8270	3.2108	3.8216	2.6618	2.1737	2.4984	3.0590	1.0964		1.7540	2.5538	3.5565	2.3370	2.1700	3.2550
H10	2.7509	2.5786	3.7639	3.0981	2.1625	3.0624	2.5278	1.0984	1.7540		2.9049	3.7765	2.9567	2.1268	2.9157
N11	4.9637	5.2453	5.8529	5.1045	3.7252	3.8733	4.0408	2.4437	2.5538	2.9049		1.0075	1.0053	1.3676	2.2621
H12	5.8738	6.1478	6.7160	6.0741	4.5508	4.6341	4.7157	3.3690	3.5565	3.7765	1.0075		1.7303	2.0464	2.4953
H13	5.0509	5.2924	6.0231	4.9980	4.0331	4.2213	4.5467	2.6104	2.3370	2.9567	1.0053	1.7303		2.0876	3.1693
C14	3.9095	4.2062	4.7156	4.2756	2.5464	2.8167	2.6995	1.5281	2.1700	2.1268	1.3676	2.0464	2.0876		1.2166
O15	4.3465	4.6455	4.9555	4.9324	2.8726	3.0596	2.5712	2.4158	3.2550	2.9157	2.2621	2.4953	3.1693	1.2166

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.882	C1	C5	H7	110.551
C1	C5	C8	112.820	H2	C1	H3	107.412
H2	C1	H4	107.409	H2	C1	C5	111.419
H3	C1	H4	107.396	H3	C1	C5	111.178
H4	C1	C5	111.798	C5	C8	H9	110.616
C5	C8	H10	109.625	C5	C8	C14	112.741
H6	C5	H7	105.823	H6	C5	C8	109.121
H7	C5	C8	108.388	C8	C14	N11	115.000
C8	C14	O15	122.927	H9	C8	H10	106.104
H9	C8	C14	110.466	H10	C8	C14	107.007
N11	C14	O15	122.071	H12	N11	H13	118.545
H12	N11	C14	118.200	H13	N11	C14	122.491

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: B3LYP/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	ESP
1	C	-0.615	-0.357
2	H	0.202	0.084
3	H	0.212	0.078
4	H	0.198	0.074
5	C	-0.399	0.329
6	H	0.207	-0.043
7	H	0.227	-0.035
8	C	-0.522	-0.358
9	H	0.203	0.087
10	H	0.228	0.088
11	N	-0.777	-1.005
12	H	0.347	0.433
13	H	0.347	0.411
14	C	0.505	0.781
15	O	-0.365	-0.566

	x	y	z	Total
	0.363	-3.553	-0.024	3.572
CHELPG
AIM
ESP	0.339	-3.577	-0.001	3.593

	x	y	z
x	9.740	-0.369	-0.181
y	-0.369	8.338	0.045
z	-0.181	0.045	6.271

<r²>	218.463
(<r²>)^1/2	14.781

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)