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	hartrees
Energy at 0K	-287.805383
Energy at 298.15K	-287.816030
Nuclear repulsion energy	235.963168

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3757	3611	27.15
2	A	3602	3463	36.62
3	A	3136	3015	80.60
4	A	3126	3005	56.12
5	A	3105	2985	6.49
6	A	3087	2967	21.33
7	A	3056	2938	30.67
8	A	3038	2920	22.19
9	A	3031	2913	32.54
10	A	1686	1621	319.45
11	A	1646	1582	60.81
12	A	1533	1473	16.29
13	A	1524	1465	11.67
14	A	1521	1462	3.46
15	A	1494	1436	12.30
16	A	1440	1384	6.38
17	A	1411	1356	83.55
18	A	1373	1320	55.52
19	A	1322	1271	21.28
20	A	1302	1251	42.98
21	A	1260	1211	10.54
22	A	1145	1101	1.09
23	A	1134	1090	11.15
24	A	1080	1038	0.99
25	A	1066	1025	2.19
26	A	936	900	4.90
27	A	898	863	1.59
28	A	860	826	2.98
29	A	765	736	17.17
30	A	688	662	65.34
31	A	609	586	70.42
32	A	541	520	117.94
33	A	507	488	84.84
34	A	424	408	2.64
35	A	339	326	2.26
36	A	235	226	0.27
37	A	187	180	7.54
38	A	92	89	2.31
39	A	43	42	4.64

Atom	x (Å)	y (Å)	z (Å)
C1	-2.753	-0.180	0.036
H2	-2.909	-0.153	1.123
H3	-3.534	0.435	-0.430
H4	-2.900	-1.217	-0.298
C5	-1.350	0.339	-0.336
H6	-1.229	0.341	-1.428
H7	-1.225	1.378	-0.007
C8	-0.225	-0.508	0.302
H9	-0.262	-1.541	-0.072
H10	-0.386	-0.554	1.390
N11	2.181	-0.804	-0.168
H12	3.121	-0.450	-0.292
H13	2.016	-1.799	-0.220
C14	1.162	0.099	0.073
O15	1.380	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	1.5417	2.1766	2.1822	2.5623	2.8400	2.7520	4.9768	5.8894	5.0426	3.9245	4.4030
H2	1.0989		1.7739	1.7756	2.1912	3.0945	2.5405	2.8287	3.2185	2.5682	5.2908	6.2011	5.3637	4.2111	4.6496
H3	1.0976	1.7739		1.7739	2.1887	2.5141	2.5295	3.5170	3.8386	3.7677	5.8532	6.7153	5.9863	4.7344	5.0264
H4	1.0992	1.7756	1.7739		2.1970	2.5490	3.1018	2.8312	2.6669	3.0994	5.0990	6.0698	4.9508	4.2854	5.0009
C5	1.5417	2.1912	2.1887	2.1970		1.0994	1.0963	1.5448	2.1879	2.1683	3.7143	4.5401	3.9889	2.5555	2.9413
H6	2.1766	3.0945	2.5141	2.5490	1.0994		1.7591	2.1724	2.5132	3.0743	3.8110	4.5650	4.0703	2.8333	3.1925
H7	2.1822	2.5405	2.5295	3.1018	1.0963	1.7591		2.1564	3.0743	2.5272	4.0479	4.7240	4.5436	2.7092	2.6092
C8	2.5623	2.8287	3.5170	2.8312	1.5448	2.1724	2.1564		1.0995	1.1008	2.4692	3.3994	2.6389	1.5309	2.4511
H9	2.8400	3.2185	3.8386	2.6669	2.1879	2.5132	3.0743	1.0995		1.7679	2.5537	3.5621	2.2978	2.1767	3.3180
H10	2.7520	2.5682	3.7677	3.0994	2.1683	3.0743	2.5272	1.1008	1.7679		3.0126	3.8912	3.1484	2.1340	2.8815
N11	4.9768	5.2908	5.8532	5.0990	3.7143	3.8110	4.0479	2.4692	2.5537	3.0126		1.0126	1.0102	1.3824	2.3017
H12	5.8894	6.2011	6.7153	6.0698	4.5401	4.5650	4.7240	3.3994	3.5621	3.8912	1.0126		1.7454	2.0677	2.5274
H13	5.0426	5.3637	5.9863	4.9508	3.9889	4.0703	4.5436	2.6389	2.2978	3.1484	1.0102	1.7454		2.1019	3.2161
C14	3.9245	4.2111	4.7344	4.2854	2.5555	2.8333	2.7092	1.5309	2.1767	2.1340	1.3824	2.0677	2.1019		1.2565
O15	4.4030	4.6496	5.0264	5.0009	2.9413	3.1925	2.6092	2.4511	3.3180	2.8815	2.3017	2.5274	3.2161	1.2565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.868	C1	C5	H7	110.487
C1	C5	C8	112.232	H2	C1	H3	107.724
H2	C1	H4	107.764	H2	C1	C5	111.047
H3	C1	H4	107.713	H3	C1	C5	110.931
H4	C1	C5	111.494	C5	C8	H9	110.532
C5	C8	H10	108.929	C5	C8	C14	112.373
H6	C5	H7	106.483	H6	C5	C8	109.325
H7	C5	C8	108.266	C8	C14	N11	115.800
C8	C14	O15	122.826	H9	C8	H10	106.925
H9	C8	C14	110.626	H10	C8	C14	107.236
N11	C14	O15	121.365	H12	N11	H13	119.280
H12	N11	C14	118.566	H13	N11	C14	122.154

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: B3LYP/LANL2DZ

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
1	C	-0.640
2	H	0.194
3	H	0.207
4	H	0.189
5	C	-0.305
6	H	0.185
7	H	0.225
8	C	-0.426
9	H	0.182
10	H	0.215
11	N	-0.629
12	H	0.333
13	H	0.311
14	C	0.255
15	O	-0.297

	x	y	z	Total
	-0.072	-4.077	-0.291	4.088
CHELPG
AIM
ESP

	x	y	z
x	8.932	-0.335	-0.259
y	-0.335	7.982	0.118
z	-0.259	0.118	5.751

<r²>	220.955
(<r²>)^1/2	14.865

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)