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	hartrees
Energy at 0K	-286.191640
Energy at 298.15K	-286.202455
Nuclear repulsion energy	238.536709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3714	3546	29.16
2	A	3581	3419	28.93
3	A	3172	3028	19.99
4	A	3148	3005	22.58
5	A	3145	3002	30.28
6	A	3115	2974	1.80
7	A	3086	2946	23.92
8	A	3078	2938	7.72
9	A	3069	2929	20.25
10	A	1788	1707	238.01
11	A	1682	1605	91.98
12	A	1572	1500	9.78
13	A	1567	1496	10.74
14	A	1555	1484	4.06
15	A	1534	1465	6.39
16	A	1467	1400	7.01
17	A	1402	1339	8.96
18	A	1391	1328	79.90
19	A	1358	1297	59.43
20	A	1333	1273	3.26
21	A	1285	1227	19.31
22	A	1171	1118	3.69
23	A	1142	1090	15.15
24	A	1083	1034	3.99
25	A	1054	1006	0.80
26	A	932	890	0.54
27	A	918	877	3.65
28	A	884	844	3.60
29	A	775	740	12.45
30	A	741	708	41.49
31	A	603	575	83.74
32	A	557	531	30.80
33	A	499	476	185.28
34	A	429	410	6.81
35	A	340	324	0.10
36	A	250	238	0.05
37	A	198	189	0.30
38	A	98	94	2.09
39	A	58	56	4.43

Atom	x (Å)	y (Å)	z (Å)
C1	2.697	-0.041	-0.000
H2	2.884	-1.112	0.136
H3	3.411	0.340	-0.737
H4	2.887	0.462	0.955
C5	1.252	0.197	-0.459
H6	1.086	1.268	-0.620
H7	1.077	-0.305	-1.418
C8	0.236	-0.339	0.571
H9	0.378	0.173	1.530
H10	0.390	-1.411	0.717
N11	-1.587	1.152	0.041
H12	-2.514	1.371	-0.298
H13	-0.988	1.905	0.346
C14	-1.196	-0.157	0.086
O15	-1.930	-1.088	-0.260

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0952	1.0947	1.0958	1.5349	2.1671	2.1687	2.5441	2.7868	2.7778	4.4470	5.4073	4.1818	3.8954	4.7517
H2	1.0952		1.7744	1.7738	2.1745	3.0772	2.5157	2.7922	3.1422	2.5785	5.0117	5.9572	4.9127	4.1898	4.8305
H3	1.0947	1.7744		1.7754	2.1817	2.5065	2.5149	3.5006	3.7906	3.7830	5.1226	6.0300	4.7931	4.7058	5.5497
H4	1.0958	1.7738	1.7754		2.1778	2.5250	3.0809	2.7961	2.5904	3.1307	4.6179	5.6186	4.1796	4.2199	5.2045
C5	1.5349	2.1745	2.1817	2.1778		1.0965	1.0960	1.5427	2.1730	2.1705	3.0364	3.9481	2.9299	2.5322	3.4377
H6	2.1671	3.0772	2.5065	2.5250	1.0965		1.7638	2.1737	2.5149	3.0742	2.7552	3.6155	2.3747	2.7811	3.8445
H7	2.1687	2.5157	2.5149	3.0809	1.0960	1.7638		2.1597	3.0676	2.5012	3.3686	4.1182	3.5016	2.7292	3.3169
C8	2.5441	2.7922	3.5006	2.7961	1.5427	2.1737	2.1597		1.0971	1.0922	2.4138	3.3530	2.5662	1.5225	2.4381
H9	2.7868	3.1422	3.7906	2.5904	2.1730	2.5149	3.0676	1.0971		1.7804	2.6526	3.6253	2.5035	2.1617	3.1821
H10	2.7778	2.5785	3.7830	3.1307	2.1705	3.0742	2.5012	1.0922	1.7804		3.3061	4.1471	3.6095	2.1172	2.5379
N11	4.4470	5.0117	5.1226	4.6179	3.0364	2.7552	3.3686	2.4138	2.6526	3.3061		1.0116	1.0091	1.3672	2.2866
H12	5.4073	5.9572	6.0300	5.6186	3.9481	3.6155	4.1182	3.3530	3.6253	4.1471	1.0116		1.7407	2.0544	2.5277
H13	4.1818	4.9127	4.7931	4.1796	2.9299	2.3747	3.5016	2.5662	2.5035	3.6095	1.0091	1.7407		2.0890	3.1962
C14	3.8954	4.1898	4.7058	4.2199	2.5322	2.7811	2.7292	1.5225	2.1617	2.1172	1.3672	2.0544	2.0890		1.2354
O15	4.7517	4.8305	5.5497	5.2045	3.4377	3.8445	3.3169	2.4381	3.1821	2.5379	2.2866	2.5277	3.1962	1.2354

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.759	C1	C5	H7	109.919
C1	C5	C8	111.512	H2	C1	H3	108.243
H2	C1	H4	108.112	H2	C1	C5	110.425
H3	C1	H4	108.292	H3	C1	C5	111.020
H4	C1	C5	110.651	C5	C8	H9	109.650
C5	C8	H10	109.740	C5	C8	C14	111.401
H6	C5	H7	107.121	H6	C5	C8	109.742
H7	C5	C8	108.681	C8	C14	N11	113.191
C8	C14	O15	123.935	H9	C8	H10	108.825
H9	C8	C14	110.165	H10	C8	C14	106.994
N11	C14	O15	122.860	H12	N11	H13	118.958
H12	N11	C14	118.690	H13	N11	C14	122.346

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: mPW1PW91/3-21G

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	-0.622
2	H	0.219
3	H	0.217
4	H	0.210
5	C	-0.437
6	H	0.207
7	H	0.238
8	C	-0.518
9	H	0.223
10	H	0.254
11	N	-0.800
12	H	0.337
13	H	0.332
14	C	0.658
15	O	-0.518

	x	y	z	Total
	1.686	3.343	0.675	3.805
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>	212.398
(<r²>)^1/2	14.574

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)