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	hartrees
Energy at 0K	-287.805911
Energy at 298.15K	-287.816556
Nuclear repulsion energy	235.945278

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3757	3611	26.95
2	A	3602	3463	36.30
3	A	3136	3015	81.22
4	A	3126	3005	56.08
5	A	3105	2985	6.17
6	A	3087	2968	21.19
7	A	3056	2938	31.25
8	A	3038	2920	22.17
9	A	3031	2913	32.91
10	A	1687	1622	321.00
11	A	1646	1583	61.25
12	A	1533	1473	16.46
13	A	1523	1464	11.70
14	A	1521	1462	3.44
15	A	1495	1437	12.20
16	A	1440	1384	6.36
17	A	1411	1356	83.48
18	A	1373	1320	55.69
19	A	1322	1271	21.05
20	A	1302	1252	42.81
21	A	1260	1211	10.79
22	A	1145	1100	1.11
23	A	1133	1089	11.33
24	A	1080	1038	0.99
25	A	1066	1025	2.24
26	A	936	900	4.82
27	A	898	863	1.60
28	A	860	826	2.90
29	A	765	735	17.03
30	A	689	662	63.92
31	A	609	585	69.50
32	A	540	519	114.77
33	A	507	487	89.88
34	A	424	408	2.67
35	A	338	325	2.23
36	A	234	225	0.29
37	A	187	180	7.43
38	A	92	88	2.32
39	A	43	41	4.70

Atom	x (Å)	y (Å)	z (Å)
C1	-2.753	-0.179	0.035
H2	-2.911	-0.141	1.122
H3	-3.533	0.432	-0.437
H4	-2.900	-1.219	-0.289
C5	-1.349	0.336	-0.339
H6	-1.227	0.327	-1.432
H7	-1.225	1.378	-0.021
C8	-0.226	-0.505	0.308
H9	-0.263	-1.542	-0.055
H10	-0.388	-0.540	1.396
N11	2.179	-0.805	-0.170
H12	3.119	-0.453	-0.298
H13	2.012	-1.800	-0.221
C14	1.162	0.099	0.075
O15	1.382	1.335	0.120

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0989	1.0976	1.0992	1.5418	2.1765	2.1822	2.5629	2.8403	2.7527	4.9755	5.8883	5.0400	3.9249	4.4047
H2	1.0989		1.7739	1.7756	2.1913	3.0945	2.5405	2.8292	3.2185	2.5690	5.2924	6.2028	5.3657	4.2117	4.6489
H3	1.0976	1.7739		1.7740	2.1888	2.5140	2.5295	3.5175	3.8389	3.7683	5.8504	6.7128	5.9817	4.7346	5.0290
H4	1.0992	1.7756	1.7740		2.1971	2.5489	3.1019	2.8318	2.6673	3.1005	5.0970	6.0682	4.9471	4.2859	5.0031
C5	1.5418	2.1913	2.1888	2.1971		1.0994	1.0963	1.5451	2.1881	2.1683	3.7114	4.5376	3.9842	2.5555	2.9442
H6	2.1765	3.0945	2.5140	2.5489	1.0994		1.7592	2.1726	2.5137	3.0743	3.8041	4.5590	4.0598	2.8331	3.1986
H7	2.1822	2.5405	2.5295	3.1019	1.0963	1.7592		2.1565	3.0744	2.5268	4.0460	4.7224	4.5406	2.7091	2.6112
C8	2.5629	2.8292	3.5175	2.8318	1.5451	2.1726	2.1565		1.0994	1.1008	2.4696	3.3998	2.6392	1.5311	2.4509
H9	2.8403	3.2185	3.8389	2.6673	2.1881	2.5137	3.0744	1.0994		1.7679	2.5530	3.5616	2.2957	2.1773	3.3192
H10	2.7527	2.5690	3.7683	3.1005	2.1683	3.0743	2.5268	1.1008	1.7679		3.0178	3.8955	3.1564	2.1341	2.8769
N11	4.9755	5.2924	5.8504	5.0970	3.7114	3.8041	4.0460	2.4696	2.5530	3.0178		1.0126	1.0102	1.3826	2.3021
H12	5.8883	6.2028	6.7128	6.0682	4.5376	4.5590	4.7224	3.3998	3.5616	3.8955	1.0126		1.7454	2.0679	2.5280
H13	5.0400	5.3657	5.9817	4.9471	3.9842	4.0598	4.5406	2.6392	2.2957	3.1564	1.0102	1.7454		2.1020	3.2163
C14	3.9249	4.2117	4.7346	4.2859	2.5555	2.8331	2.7091	1.5311	2.1773	2.1341	1.3826	2.0679	2.1020		1.2565
O15	4.4047	4.6489	5.0290	5.0031	2.9442	3.1986	2.6112	2.4509	3.3192	2.8769	2.3021	2.5280	3.2163	1.2565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.857	C1	C5	H7	110.483
C1	C5	C8	112.251	H2	C1	H3	107.725
H2	C1	H4	107.762	H2	C1	C5	111.045
H3	C1	H4	107.716	H3	C1	C5	110.931
H4	C1	C5	111.493	C5	C8	H9	110.533
C5	C8	H10	108.917	C5	C8	C14	112.353
H6	C5	H7	106.489	H6	C5	C8	109.325
H7	C5	C8	108.255	C8	C14	N11	115.807
C8	C14	O15	122.801	H9	C8	H10	106.932
H9	C8	C14	110.655	H10	C8	C14	107.232
N11	C14	O15	121.383	H12	N11	H13	119.277
H12	N11	C14	118.575	H13	N11	C14	122.148

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: B3LYP/SDD

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	-0.636
2	H	0.193
3	H	0.206
4	H	0.188
5	C	-0.302
6	H	0.184
7	H	0.224
8	C	-0.431
9	H	0.181
10	H	0.214
11	N	-0.627
12	H	0.332
13	H	0.311
14	C	0.259
15	O	-0.295

	x	y	z	Total
	-0.079	-4.072	-0.291	4.083
CHELPG
AIM
ESP

	x	y	z
x	8.940	-0.335	-0.260
y	-0.335	7.983	0.117
z	-0.260	0.117	5.765

<r²>	220.965
(<r²>)^1/2	14.865

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)