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	hartrees
Energy at 0K	-287.770110
Energy at 298.15K	-287.780427
Nuclear repulsion energy	239.672837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3761	3605	25.10
2	A	3626	3476	27.00
3	A	3125	2996	55.23
4	A	3121	2992	45.81
5	A	3097	2969	8.49
6	A	3072	2945	21.36
7	A	3063	2936	24.10
8	A	3041	2915	34.32
9	A	3032	2906	16.14
10	A	1815	1740	308.78
11	A	1653	1585	123.72
12	A	1519	1457	8.46
13	A	1514	1451	9.61
14	A	1502	1440	4.12
15	A	1474	1413	9.27
16	A	1428	1369	78.18
17	A	1420	1361	4.49
18	A	1368	1311	47.52
19	A	1340	1285	16.26
20	A	1269	1217	41.54
21	A	1258	1206	3.23
22	A	1146	1099	0.75
23	A	1122	1075	1.66
24	A	1093	1047	0.56
25	A	1066	1022	2.57
26	A	940	901	2.72
27	A	891	854	0.83
28	A	851	816	3.26
29	A	748	717	7.48
30	A	665	637	6.00
31	A	618	593	14.12
32	A	516	495	5.94
33	A	423	406	2.01
34	A	342	328	3.12
35	A	248	238	0.54
36	A	210	201	232.34
37	A	186	178	8.41
38	A	95	91	0.61
39	A	31	30	2.91

Atom	x (Å)	y (Å)	z (Å)
C1	-2.716	-0.213	0.034
H2	-2.852	-0.491	1.082
H3	-3.512	0.487	-0.225
H4	-2.865	-1.115	-0.565
C5	-1.345	0.398	-0.203
H6	-1.244	0.703	-1.248
H7	-1.223	1.311	0.382
C8	-0.213	-0.552	0.150
H9	-0.251	-1.451	-0.474
H10	-0.327	-0.898	1.185
N11	2.191	-0.758	-0.114
H12	3.125	-0.386	-0.105
H13	2.070	-1.753	-0.091
C14	1.151	0.106	0.039
O15	1.310	1.307	0.092

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0931	1.0913	1.0932	1.5196	2.1560	2.1621	2.5280	2.8045	2.7383	4.9395	5.8452	5.0288	3.8799	4.3033
H2	1.0931		1.7608	1.7618	2.1715	3.0730	2.5291	2.7997	3.1797	2.5599	5.1906	6.0953	5.2152	4.1799	4.6410
H3	1.0913	1.7608		1.7606	2.1694	2.4978	2.5085	3.4789	3.8016	3.7482	5.8389	6.6957	6.0162	4.6863	4.9016
H4	1.0932	1.7618	1.7606		2.1753	2.5293	3.0793	2.8036	2.6370	3.0904	5.0889	6.0518	4.9983	4.2407	4.8709
C5	1.5196	2.1715	2.1694	2.1753		1.0935	1.0911	1.5192	2.1657	2.1542	3.7215	4.5395	4.0375	2.5246	2.8212
H6	2.1560	3.0730	2.4978	2.5293	1.0935		1.7403	2.1428	2.4948	3.0530	3.9015	4.6457	4.2838	2.7839	2.9465
H7	2.1621	2.5291	2.5085	3.0793	1.0911	1.7403		2.1316	3.0508	2.5151	4.0226	4.6927	4.5226	2.6839	2.5488
C8	2.5280	2.7997	3.4789	2.8036	1.5192	2.1428	2.1316		1.0952	1.0969	2.4278	3.3522	2.5911	1.5186	2.4039
H9	2.8045	3.1797	3.8016	2.6370	2.1657	2.4948	3.0508	1.0952		1.7502	2.5643	3.5594	2.3715	2.1572	3.2193
H10	2.7383	2.5599	3.7482	3.0904	2.1542	3.0530	2.5151	1.0969	1.7502		2.8371	3.7207	2.8469	2.1222	2.9557
N11	4.9395	5.1906	5.8389	5.0889	3.7215	3.9015	4.0226	2.4278	2.5643	2.8371		1.0051	1.0031	1.3609	2.2548
H12	5.8452	6.0953	6.6957	6.0518	4.5395	4.6457	4.6927	3.3522	3.5594	3.7207	1.0051		1.7270	2.0398	2.4905
H13	5.0288	5.2152	6.0162	4.9983	4.0375	4.2838	4.5226	2.5911	2.3715	2.8469	1.0031	1.7270		2.0780	3.1587
C14	3.8799	4.1799	4.6863	4.2407	2.5246	2.7839	2.6839	1.5186	2.1572	2.1222	1.3609	2.0398	2.0780		1.2128
O15	4.3033	4.6410	4.9016	4.8709	2.8212	2.9465	2.5488	2.4039	3.2193	2.9557	2.2548	2.4905	3.1587	1.2128

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.129	C1	C5	H7	110.752
C1	C5	C8	112.591	H2	C1	H3	107.422
H2	C1	H4	107.385	H2	C1	C5	111.384
H3	C1	H4	107.407	H3	C1	C5	111.323
H4	C1	C5	111.692	C5	C8	H9	110.825
C5	C8	H10	109.813	C5	C8	C14	112.415
H6	C5	H7	105.623	H6	C5	C8	109.110
H7	C5	C8	108.377	C8	C14	N11	114.837
C8	C14	O15	122.920	H9	C8	H10	105.959
H9	C8	C14	110.194	H10	C8	C14	107.373
N11	C14	O15	122.241	H12	N11	H13	118.639
H12	N11	C14	118.336	H13	N11	C14	122.319

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: B1B95/6-311G*

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	-0.646
2	H	0.214
3	H	0.224
4	H	0.211
5	C	-0.438
6	H	0.225
7	H	0.242
8	C	-0.565
9	H	0.223
10	H	0.243
11	N	-0.802
12	H	0.357
13	H	0.357
14	C	0.524
15	O	-0.367

	x	y	z	Total
	0.432	-3.553	0.020	3.579
CHELPG
AIM
ESP

	x	y	z
x	9.601	-0.348	-0.134
y	-0.348	8.306	0.030
z	-0.134	0.030	6.200

<r²>	215.668
(<r²>)^1/2	14.686

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)