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	hartrees
Energy at 0K	-53.474699
Energy at 298.15K	-53.485254
HF Energy	-52.601324
Nuclear repulsion energy	133.206345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3726	3550	28.09
2	A	3583	3414	35.40
3	A	3165	3015	58.12
4	A	3158	3009	37.72
5	A	3143	2995	1.14
6	A	3129	2982	11.82
7	A	3082	2937	30.39
8	A	3070	2925	15.38
9	A	3058	2914	29.99
10	A	1754	1671	283.49
11	A	1661	1583	83.01
12	A	1543	1471	9.22
13	A	1538	1466	8.53
14	A	1529	1456	2.39
15	A	1515	1444	10.05
16	A	1447	1379	6.36
17	A	1429	1362	66.10
18	A	1381	1315	41.27
19	A	1341	1278	23.55
20	A	1287	1226	23.92
21	A	1273	1213	20.62
22	A	1159	1104	1.28
23	A	1132	1079	6.42
24	A	1081	1030	1.61
25	A	1071	1021	10.10
26	A	933	889	3.01
27	A	889	847	0.93
28	A	877	835	0.88
29	A	742	707	3.80
30	A	692	660	6.69
31	A	608	579	53.31
32	A	526	501	26.20
33	A	429	408	26.95
34	A	392	373	205.15
35	A	336	320	1.64
36	A	245	233	0.05
37	A	186	177	7.47
38	A	96	91	1.40
39	A	32	30	4.37

Atom	x (Å)	y (Å)	z (Å)
C1	-2.705	-0.163	-0.015
H2	-2.924	0.085	1.030
H3	-3.456	0.329	-0.643
H4	-2.820	-1.246	-0.139
C5	-1.286	0.290	-0.395
H6	-1.087	0.055	-1.449
H7	-1.184	1.374	-0.280
C8	-0.212	-0.390	0.475
H9	-0.267	-1.480	0.363
H10	-0.385	-0.145	1.531
N11	2.094	-0.831	-0.288
H12	3.055	-0.513	-0.366
H13	1.957	-1.794	-0.005
C14	1.179	0.130	0.115
O15	1.456	1.337	0.113

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0963	1.0953	1.0964	1.5373	2.1730	2.1782	2.5515	2.7970	2.7878	4.8538	5.7818	4.9396	3.8977	4.4251
H2	1.0963		1.7725	1.7744	2.1812	3.0858	2.5310	2.8096	3.1551	2.5982	5.2694	6.1695	5.3322	4.2045	4.6471
H3	1.0953	1.7725		1.7721	2.1841	2.5171	2.5265	3.5059	3.8019	3.7918	5.6814	6.5710	5.8494	4.7008	5.0708
H4	1.0964	1.7744	1.7721		2.1856	2.5322	3.0917	2.8129	2.6120	3.1504	4.9340	5.9250	4.8103	4.2368	5.0018
C5	1.5373	2.1812	2.1841	2.1856		1.0976	1.0947	1.5406	2.1788	2.1702	3.5634	4.4150	3.8747	2.5227	2.9790
H6	2.1730	3.0858	2.5171	2.5322	1.0976		1.7649	2.1596	2.5126	3.0674	3.5006	4.3188	3.8430	2.7546	3.2482
H7	2.1782	2.5310	2.5265	3.0917	1.0947	1.7649		2.1507	3.0659	2.4947	3.9512	4.6409	4.4695	2.6996	2.6695
C8	2.5515	2.8096	3.5059	2.8129	1.5406	2.1596	2.1507		1.0975	1.0978	2.4686	3.3754	2.6277	1.5276	2.4275
H9	2.7970	3.1551	3.8019	2.6120	2.1788	2.5126	3.0659	1.0975		1.7771	2.5344	3.5365	2.2766	2.1788	3.3119
H10	2.7878	2.5982	3.7918	3.1504	2.1702	3.0674	2.4947	1.0978	1.7771		3.1507	3.9458	3.2502	2.1275	2.7560
N11	4.8538	5.2694	5.6814	4.9340	3.5634	3.5006	3.9512	2.4686	2.5344	3.1507		1.0152	1.0123	1.3875	2.2958
H12	5.7818	6.1695	6.5710	5.9250	4.4150	4.3188	4.6409	3.3754	3.5365	3.9458	1.0152		1.7252	2.0408	2.4918
H13	4.9396	5.3322	5.8494	4.8103	3.8747	3.8430	4.4695	2.6277	2.2766	3.2502	1.0123	1.7252		2.0788	3.1727
C14	3.8977	4.2045	4.7008	4.2368	2.5227	2.7546	2.6996	1.5276	2.1788	2.1275	1.3875	2.0408	2.0788		1.2381
O15	4.4251	4.6471	5.0708	5.0018	2.9790	3.2482	2.6695	2.4275	3.3119	2.7560	2.2958	2.4918	3.1727	1.2381

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.995	C1	C5	H7	110.575
C1	C5	C8	111.987	H2	C1	H3	107.959
H2	C1	H4	108.046	H2	C1	C5	110.722
H3	C1	H4	107.912	H3	C1	C5	111.007
H4	C1	C5	111.065	C5	C8	H9	110.231
C5	C8	H10	109.535	C5	C8	C14	110.613
H6	C5	H7	107.223	H6	C5	C8	108.716
H7	C5	C8	108.200	C8	C14	N11	115.658
C8	C14	O15	122.392	H9	C8	H10	108.102
H9	C8	C14	111.140	H10	C8	C14	107.125
N11	C14	O15	121.841	H12	N11	H13	116.622
H12	N11	C14	115.412	H13	N11	C14	119.222

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: MP2/CEP-121G*

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 (Butanamide)

using model chemistry: MP2/CEP-121G*

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)