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	hartrees
Energy at 0K	-287.767989
Energy at 298.15K	-287.778271
Nuclear repulsion energy	239.057385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3771	3576	35.33
2	A	3639	3451	35.87
3	A	3154	2991	42.09
4	A	3152	2989	39.48
5	A	3129	2967	4.69
6	A	3099	2939	18.21
7	A	3087	2927	23.82
8	A	3068	2909	28.62
9	A	3056	2898	12.60
10	A	1840	1745	283.42
11	A	1656	1570	124.23
12	A	1540	1461	6.41
13	A	1533	1454	7.94
14	A	1524	1445	3.07
15	A	1499	1422	7.77
16	A	1448	1373	60.58
17	A	1444	1369	21.58
18	A	1386	1314	36.14
19	A	1341	1271	25.85
20	A	1288	1221	38.73
21	A	1269	1203	4.41
22	A	1156	1096	0.72
23	A	1135	1076	3.06
24	A	1099	1042	0.97
25	A	1076	1020	1.93
26	A	948	899	2.70
27	A	899	853	1.19
28	A	863	818	3.46
29	A	758	719	8.31
30	A	676	641	7.66
31	A	621	589	16.30
32	A	521	494	6.23
33	A	428	406	1.96
34	A	345	327	2.89
35	A	249	236	0.40
36	A	186	176	8.36
37	A	180	171	242.29
38	A	90	85	1.15
39	A	36	34	5.03

Atom	x (Å)	y (Å)	z (Å)
C1	-2.723	-0.202	0.034
H2	-2.869	-0.381	1.105
H3	-3.513	0.479	-0.298
H4	-2.871	-1.156	-0.483
C5	-1.344	0.380	-0.247
H6	-1.235	0.586	-1.317
H7	-1.220	1.342	0.259
C8	-0.215	-0.542	0.200
H9	-0.251	-1.493	-0.344
H10	-0.342	-0.791	1.263
N11	2.183	-0.765	-0.144
H12	3.121	-0.397	-0.146
H13	2.060	-1.763	-0.106
C14	1.153	0.105	0.050
O15	1.326	1.310	0.107

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0955	1.0939	1.0956	1.5232	2.1592	2.1665	2.5360	2.8147	2.7441	4.9421	5.8505	5.0330	3.8883	4.3227
H2	1.0955		1.7667	1.7671	2.1752	3.0778	2.5305	2.8077	3.1920	2.5650	5.2185	6.1194	5.2597	4.1861	4.6315
H3	1.0939	1.7667		1.7665	2.1719	2.4981	2.5125	3.4873	3.8119	3.7557	5.8325	6.6934	6.0094	4.6936	4.9263
H4	1.0956	1.7671	1.7665		2.1791	2.5316	3.0850	2.8098	2.6449	3.0951	5.0805	6.0493	4.9817	4.2503	4.9033
C5	1.5232	2.1752	2.1719	2.1791		1.0959	1.0935	1.5239	2.1711	2.1576	3.7100	4.5333	4.0243	2.5293	2.8490
H6	2.1592	3.0778	2.4981	2.5316	1.0959		1.7481	2.1483	2.4981	3.0586	3.8585	4.6168	4.2236	2.7934	3.0183
H7	2.1665	2.5305	2.5125	3.0850	1.0935	1.7481		2.1353	3.0563	2.5157	4.0231	4.6939	4.5307	2.6839	2.5506
C8	2.5360	2.8077	3.4873	2.8098	1.5239	2.1483	2.1353		1.0971	1.0990	2.4339	3.3579	2.6003	1.5211	2.4109
H9	2.8147	3.1920	3.8119	2.6449	2.1711	2.4981	3.0563	1.0971		1.7565	2.5488	3.5517	2.3384	2.1638	3.2478
H10	2.7441	2.5650	3.7557	3.0951	2.1576	3.0586	2.5157	1.0990	1.7565		2.8910	3.7596	2.9302	2.1235	2.9208
N11	4.9421	5.2185	5.8325	5.0805	3.7100	3.8585	4.0231	2.4339	2.5488	2.8910		1.0077	1.0057	1.3629	2.2593
H12	5.8505	6.1194	6.6934	6.0493	4.5333	4.6168	4.6939	3.3579	3.5517	3.7596	1.0077		1.7304	2.0408	2.4899
H13	5.0330	5.2597	6.0094	4.9817	4.0243	4.2236	4.5307	2.6003	2.3384	2.9302	1.0057	1.7304		2.0822	3.1660
C14	3.8883	4.1861	4.6936	4.2503	2.5293	2.7934	2.6839	1.5211	2.1638	2.1235	1.3629	2.0408	2.0822		1.2183
O15	4.3227	4.6315	4.9263	4.9033	2.8490	3.0183	2.5506	2.4109	3.2478	2.9208	2.2593	2.4899	3.1660	1.2183

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.985	C1	C5	H7	110.704
C1	C5	C8	112.665	H2	C1	H3	107.589
H2	C1	H4	107.506	H2	C1	C5	111.279
H3	C1	H4	107.567	H3	C1	C5	111.113
H4	C1	C5	111.587	C5	C8	H9	110.806
C5	C8	H10	109.630	C5	C8	C14	112.324
H6	C5	H7	105.960	H6	C5	C8	109.076
H7	C5	C8	108.208	C8	C14	N11	115.006
C8	C14	O15	122.928	H9	C8	H10	106.231
H9	C8	C14	110.420	H10	C8	C14	107.180
N11	C14	O15	122.064	H12	N11	H13	118.511
H12	N11	C14	118.057	H13	N11	C14	122.343

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: mPW1PW91/6-31G*

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	-0.523
2	H	0.168
3	H	0.176
4	H	0.165
5	C	-0.313
6	H	0.174
7	H	0.199
8	C	-0.430
9	H	0.167
10	H	0.196
11	N	-0.802
12	H	0.362
13	H	0.355
14	C	0.620
15	O	-0.515

	x	y	z	Total
	0.336	-3.551	0.058	3.567
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>	216.121
(<r²>)^1/2	14.701

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)