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	hartrees
Energy at 0K	-286.262553
Energy at 298.15K	-286.273276
Nuclear repulsion energy	237.494331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3659	3531	19.92
2	A	3529	3405	20.80
3	A	3141	3031	24.66
4	A	3115	3006	26.76
5	A	3112	3003	37.92
6	A	3084	2976	2.76
7	A	3058	2951	28.96
8	A	3052	2945	6.58
9	A	3046	2940	20.08
10	A	1757	1695	226.67
11	A	1672	1613	76.35
12	A	1572	1517	7.55
13	A	1566	1511	8.45
14	A	1556	1501	2.48
15	A	1537	1483	4.32
16	A	1465	1413	3.93
17	A	1396	1347	2.91
18	A	1377	1328	40.69
19	A	1343	1296	90.37
20	A	1331	1284	2.26
21	A	1279	1234	28.45
22	A	1165	1124	4.41
23	A	1132	1092	12.50
24	A	1070	1032	7.36
25	A	1027	991	0.85
26	A	917	885	1.18
27	A	912	880	3.10
28	A	865	835	3.40
29	A	773	746	6.43
30	A	730	704	36.50
31	A	593	572	59.30
32	A	550	531	26.62
33	A	471	454	202.80
34	A	426	411	7.29
35	A	335	323	0.10
36	A	246	237	0.05
37	A	196	189	0.29
38	A	95	92	1.91
39	A	53	51	4.43

Atom	x (Å)	y (Å)	z (Å)
C1	2.715	-0.034	0.001
H2	2.907	-1.100	0.166
H3	3.426	0.331	-0.748
H4	2.904	0.496	0.942
C5	1.261	0.185	-0.466
H6	1.090	1.252	-0.655
H7	1.090	-0.342	-1.412
C8	0.237	-0.328	0.580
H9	0.378	0.209	1.527
H10	0.390	-1.395	0.754
N11	-1.607	1.153	0.034
H12	-2.538	1.361	-0.311
H13	-1.017	1.917	0.339
C14	-1.203	-0.158	0.088
O15	-1.930	-1.099	-0.258

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0959	1.0955	1.0965	1.5424	2.1738	2.1747	2.5617	2.8013	2.7971	4.4826	5.4440	4.2247	3.9203	4.7720
H2	1.0959		1.7757	1.7751	2.1822	3.0841	2.5232	2.8109	3.1565	2.6018	5.0480	5.9950	4.9532	4.2174	4.8557
H3	1.0955	1.7757		1.7766	2.1878	2.5129	2.5193	3.5168	3.8050	3.8015	5.1598	6.0680	4.8411	4.7285	5.5647
H4	1.0965	1.7751	1.7766		2.1854	2.5319	3.0871	2.8149	2.6084	3.1516	4.6483	5.6506	4.2137	4.2450	5.2294
C5	1.5424	2.1822	2.1878	2.1854		1.0970	1.0964	1.5511	2.1793	2.1780	3.0687	3.9802	2.9725	2.5483	3.4458
H6	2.1738	3.0841	2.5129	2.5319	1.0970		1.7649	2.1789	2.5202	3.0793	2.7856	3.6457	2.4223	2.7918	3.8473
H7	2.1747	2.5232	2.5193	3.0871	1.0964	1.7649		2.1669	3.0733	2.5078	3.4069	4.1569	3.5507	2.7458	3.3203
C8	2.5617	2.8109	3.5168	2.8149	1.5511	2.1789	2.1669		1.0975	1.0926	2.4274	3.3682	2.5821	1.5305	2.4475
H9	2.8013	3.1565	3.8050	2.6084	2.1793	2.5202	3.0733	1.0975		1.7811	2.6571	3.6339	2.5046	2.1689	3.1972
H10	2.7971	2.6018	3.8015	3.1516	2.1780	3.0793	2.5078	1.0926	1.7811		3.3173	4.1601	3.6224	2.1239	2.5481
N11	4.4826	5.0480	5.1598	4.6483	3.0687	2.7856	3.4069	2.4274	2.6571	3.3173		1.0140	1.0115	1.3737	2.2942
H12	5.4440	5.9950	6.0680	5.6506	3.9802	3.6457	4.1569	3.3682	3.6339	4.1601	1.0140		1.7441	2.0618	2.5351
H13	4.2247	4.9532	4.8411	4.2137	2.9725	2.4223	3.5507	2.5821	2.5046	3.6224	1.0115	1.7441		2.0980	3.2066
C14	3.9203	4.2174	4.7285	4.2450	2.5483	2.7918	2.7458	1.5305	2.1689	2.1239	1.3737	2.0618	2.0980		1.2383
O15	4.7720	4.8557	5.5647	5.2294	3.4458	3.8473	3.3203	2.4475	3.1972	2.5481	2.2942	2.5351	3.2066	1.2383

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.739	C1	C5	H7	109.844
C1	C5	C8	111.810	H2	C1	H3	108.252
H2	C1	H4	108.124	H2	C1	C5	110.468
H3	C1	H4	108.283	H3	C1	C5	110.933
H4	C1	C5	110.684	C5	C8	H9	109.546
C5	C8	H10	109.731	C5	C8	C14	111.570
H6	C5	H7	107.141	H6	C5	C8	109.539
H7	C5	C8	108.648	C8	C14	N11	113.289
C8	C14	O15	123.901	H9	C8	H10	108.833
H9	C8	C14	110.148	H10	C8	C14	106.946
N11	C14	O15	122.794	H12	N11	H13	118.886
H12	N11	C14	118.650	H13	N11	C14	122.458

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: B3LYP/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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Number	Element	Mulliken	ESP
1	C	-0.550	-0.397
2	H	0.194	0.111
3	H	0.191	0.090
4	H	0.185	0.103
5	C	-0.376	0.285
6	H	0.180	-0.040
7	H	0.208	-0.009
8	C	-0.455	-0.484
9	H	0.193	0.122
10	H	0.223	0.125
11	N	-0.750	-1.011
12	H	0.315	0.425
13	H	0.310	0.430
14	C	0.634	0.780
15	O	-0.503	-0.530

	x	y	z	Total
	1.579	3.292	0.637	3.706
CHELPG
AIM
ESP	1.573	3.290	0.660	3.706

	x	y	z
x	8.083	0.082	0.434
y	0.082	7.375	0.182
z	0.434	0.182	5.370

<r²>	214.564
(<r²>)^1/2	14.648

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)