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	hartrees
Energy at 0K	-287.796252
Energy at 298.15K	-287.806633
Nuclear repulsion energy	238.941531

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3793	3610	45.53
2	A	3646	3470	41.07
3	A	3147	2995	41.00
4	A	3145	2994	36.51
5	A	3123	2972	4.57
6	A	3098	2949	15.62
7	A	3078	2929	26.06
8	A	3058	2911	32.69
9	A	3053	2906	13.17
10	A	1805	1718	354.06
11	A	1634	1556	133.54
12	A	1515	1442	9.37
13	A	1509	1436	10.05
14	A	1502	1429	2.67
15	A	1473	1402	12.26
16	A	1432	1363	84.14
17	A	1424	1355	4.16
18	A	1371	1305	34.31
19	A	1326	1262	27.90
20	A	1276	1215	38.43
21	A	1255	1195	5.53
22	A	1145	1090	0.77
23	A	1126	1072	2.59
24	A	1086	1033	1.61
25	A	1067	1015	3.06
26	A	942	896	2.76
27	A	890	848	0.81
28	A	863	821	2.68
29	A	754	718	5.88
30	A	680	647	5.15
31	A	612	583	11.97
32	A	527	502	8.18
33	A	428	407	2.58
34	A	343	326	2.20
35	A	251	239	1.27
36	A	227	216	215.16
37	A	185	176	8.91
38	A	92	88	1.89
39	A	41	39	4.66

Atom	x (Å)	y (Å)	z (Å)
C1	-2.724	-0.192	0.032
H2	-2.881	-0.263	1.113
H3	-3.509	0.451	-0.374
H4	-2.867	-1.193	-0.389
C5	-1.341	0.361	-0.291
H6	-1.223	0.460	-1.376
H7	-1.223	1.366	0.121
C8	-0.219	-0.516	0.256
H9	-0.259	-1.517	-0.188
H10	-0.352	-0.651	1.338
N11	2.169	-0.779	-0.156
H12	3.107	-0.420	-0.230
H13	2.023	-1.772	-0.186
C14	1.154	0.103	0.061
O15	1.349	1.307	0.114

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0948	1.0932	1.0950	1.5237	2.1588	2.1655	2.5353	2.8075	2.7464	4.9315	5.8409	5.0079	3.8890	4.3406
H2	1.0948		1.7652	1.7667	2.1747	3.0765	2.5271	2.8071	3.1845	2.5681	5.2321	6.1380	5.2928	4.1853	4.6205
H3	1.0932	1.7652		1.7651	2.1715	2.4966	2.5117	3.4864	3.8047	3.7568	5.8139	6.6746	5.9654	4.6962	4.9569
H4	1.0950	1.7667	1.7651		2.1797	2.5316	3.0841	2.8079	2.6361	3.0986	5.0581	6.0255	4.9284	4.2482	4.9269
C5	1.5237	2.1747	2.1715	2.1797		1.0956	1.0931	1.5252	2.1701	2.1576	3.6930	4.5163	3.9850	2.5329	2.8803
H6	2.1588	3.0765	2.4966	2.5316	1.0956		1.7496	2.1496	2.4995	3.0585	3.8109	4.5638	4.1146	2.7995	3.0901
H7	2.1655	2.5271	2.5117	3.0841	1.0931	1.7496		2.1375	3.0564	2.5119	4.0232	4.6971	4.5261	2.6927	2.5726
C8	2.5353	2.8071	3.4864	2.8079	1.5252	2.1496	2.1375		1.0963	1.0980	2.4379	3.3628	2.6085	1.5187	2.4087
H9	2.8075	3.1845	3.8047	2.6361	2.1701	2.4995	3.0564	1.0963		1.7574	2.5375	3.5398	2.2960	2.1636	3.2637
H10	2.7464	2.5681	3.7568	3.0986	2.1576	3.0585	2.5119	1.0980	1.7574		2.9331	3.8044	3.0369	2.1133	2.8674
N11	4.9315	5.2321	5.8139	5.0581	3.6930	3.8109	4.0232	2.4379	2.5375	2.9331		1.0068	1.0044	1.3621	2.2578
H12	5.8409	6.1380	6.6746	6.0255	4.5163	4.5638	4.6971	3.3628	3.5398	3.8044	1.0068		1.7334	2.0425	2.4883
H13	5.0079	5.2928	5.9654	4.9284	3.9850	4.1146	4.5261	2.6085	2.2960	3.0369	1.0044	1.7334		2.0816	3.1667
C14	3.8890	4.1853	4.6962	4.2482	2.5329	2.7995	2.6927	1.5187	2.1636	2.1133	1.3621	2.0425	2.0816		1.2211
O15	4.3406	4.6205	4.9569	4.9269	2.8803	3.0901	2.5726	2.4087	3.2637	2.8674	2.2578	2.4883	3.1667	1.2211

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.932	C1	C5	H7	110.613
C1	C5	C8	112.518	H2	C1	H3	107.565
H2	C1	H4	107.562	H2	C1	C5	111.251
H3	C1	H4	107.537	H3	C1	C5	111.089
H4	C1	C5	111.636	C5	C8	H9	110.683
C5	C8	H10	109.592	C5	C8	C14	112.630
H6	C5	H7	106.137	H6	C5	C8	109.112
H7	C5	C8	108.310	C8	C14	N11	115.509
C8	C14	O15	122.710	H9	C8	H10	106.423
H9	C8	C14	110.621	H10	C8	C14	106.619
N11	C14	O15	121.771	H12	N11	H13	119.048
H12	N11	C14	118.359	H13	N11	C14	122.476

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: mPW1PW91/6-31+G**

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	-0.618
2	H	0.165
3	H	0.172
4	H	0.161
5	C	-0.209
6	H	0.172
7	H	0.202
8	C	-0.315
9	H	0.154
10	H	0.198
11	N	-0.586
12	H	0.337
13	H	0.311
14	C	0.366
15	O	-0.509

	x	y	z	Total
	0.040	-3.764	-0.187	3.769
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	216.931
(<r²>)^1/2	14.729

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)