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	hartrees
Energy at 0K	-282.607696
Energy at 298.15K	-282.617561
Nuclear repulsion energy	236.796473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3857	3454	8.37
2	A	3637	3257	23.47
3	A	3465	3103	0.38
4	A	3461	3099	0.47
5	A	3423	3066	0.41
6	A	3402	3047	4.69
7	A	3309	2964	4.24
8	A	3293	2949	1.44
9	A	3242	2903	33.46
10	A	1881	1685	76.85
11	A	1666	1492	39.60
12	A	1659	1486	5.75
13	A	1650	1477	6.52
14	A	1641	1470	2.57
15	A	1606	1439	4.39
16	A	1535	1375	2.07
17	A	1467	1314	1.48
18	A	1407	1260	17.73
19	A	1326	1187	114.52
20	A	1307	1171	11.70
21	A	1299	1163	5.41
22	A	1203	1077	20.60
23	A	1160	1039	9.83
24	A	1148	1028	3.08
25	A	1086	972	3.75
26	A	985	882	7.60
27	A	945	846	2.38
28	A	879	787	7.39
29	A	810	725	12.06
30	A	600	538	6.78
31	A	578	517	8.76
32	A	471	422	11.95
33	A	422	378	1.63
34	A	357	319	6.21
35	A	267	239	3.69
36	A	236	211	228.81
37	A	189	169	12.55
38	A	110	98	6.43
39	A	22	20	1.03

Atom	x (Å)	y (Å)	z (Å)
C1	2.628	-0.113	-0.329
H2	2.437	-0.097	-1.413
H3	3.412	0.626	-0.106
H4	3.010	-1.110	-0.063
C5	1.344	0.207	0.446
H6	1.549	0.213	1.529
H7	0.939	1.209	0.178
C8	0.176	-0.748	0.135
H9	0.017	-1.505	0.922
H10	0.352	-1.282	-0.816
N11	-2.297	-0.615	-0.043
H12	-3.181	-0.145	-0.331
H13	-2.252	-1.643	-0.206
C14	-1.103	0.139	-0.024
O15	-1.059	1.391	-0.095

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.1006	1.1007	1.1010	1.5333	2.1733	2.2037	2.5751	3.2117	2.6040	4.9580	5.8085	5.1151	3.7513	3.9888
H2	1.1006		1.7838	1.7831	2.1779	3.0890	2.5455	2.8172	3.6456	2.4714	4.9553	5.7214	5.0827	3.8100	4.0219
H3	1.1007	1.7838		1.7831	2.1806	2.5127	2.5561	3.5241	4.1375	3.6752	5.8422	6.6413	6.1021	4.5415	4.5360
H4	1.1010	1.7831	1.7831		2.1845	2.5341	3.1192	2.8649	3.1755	2.7683	5.3301	6.2717	5.2910	4.2988	4.7773
C5	1.5333	2.1779	2.1806	2.1845		1.1025	1.1136	1.5408	2.2175	2.1897	3.7645	4.6047	4.0963	2.4926	2.7334
H6	2.1733	3.0890	2.5127	2.5341	1.1025		1.7867	2.1800	2.3799	3.0279	4.2365	5.0951	4.5719	3.0742	3.2913
H7	2.2037	2.5455	2.5561	3.1192	1.1136	1.7867		2.1011	2.9612	2.7455	3.7213	4.3665	4.2970	2.3144	2.0252
C8	2.5751	2.8172	3.5241	2.8649	1.5408	2.1800	2.1011		1.1031	1.1055	2.4821	3.4416	2.6096	1.5636	2.4805
H9	3.2117	3.6456	4.1375	3.1755	2.2175	2.3799	2.9612	1.1031		1.7842	2.6602	3.6940	2.5379	2.2021	3.2526
H10	2.6040	2.4714	3.6752	2.7683	2.1897	3.0279	2.7455	1.1055	1.7842		2.8387	3.7429	2.6987	2.1822	3.1075
N11	4.9580	4.9553	5.8422	5.3301	3.7645	4.2365	3.7213	2.4821	2.6602	2.8387		1.0419	1.0415	1.4121	2.3579
H12	5.8085	5.7214	6.6413	6.2717	4.6047	5.0951	4.3665	3.4416	3.6940	3.7429	1.0419		1.7669	2.1196	2.6299
H13	5.1151	5.0827	6.1021	5.2910	4.0963	4.5719	4.2970	2.6096	2.5379	2.6987	1.0415	1.7669		2.1278	3.2620
C14	3.7513	3.8100	4.5415	4.2988	2.4926	3.0742	2.3144	1.5636	2.2021	2.1822	1.4121	2.1196	2.1278		1.2554
O15	3.9888	4.0219	4.5360	4.7773	2.7334	3.2913	2.0252	2.4805	3.2526	3.1075	2.3579	2.6299	3.2620	1.2554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.015	C1	C5	H7	111.747
C1	C5	C8	113.793	H2	C1	H3	108.256
H2	C1	H4	108.172	H2	C1	C5	110.487
H3	C1	H4	108.161	H3	C1	C5	110.689
H4	C1	C5	110.977	C5	C8	H9	112.964
C5	C8	H10	110.600	C5	C8	C14	106.819
H6	C5	H7	107.460	H6	C5	C8	110.012
H7	C5	C8	103.482	C8	C14	N11	112.952
C8	C14	O15	122.892	H9	C8	H10	107.774
H9	C8	C14	110.143	H10	C8	C14	108.471
N11	C14	O15	124.136	H12	N11	H13	116.009
H12	N11	C14	118.704	H13	N11	C14	119.504

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: LSDA/STO-3G

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	-0.276
2	H	0.089
3	H	0.092
4	H	0.088
5	C	-0.177
6	H	0.087
7	H	0.104
8	C	-0.197
9	H	0.093
10	H	0.093
11	N	-0.382
12	H	0.216
13	H	0.211
14	C	0.171
15	O	-0.211

	x	y	z	Total
	-1.241	-2.486	-0.642	2.852
CHELPG
AIM
ESP

	x	y	z
x	5.306	0.367	0.194
y	0.367	4.588	-0.042
z	0.194	-0.042	2.661

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: LSDA/STO-3G

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)