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	hartrees
Energy at 0K	-286.157470
Energy at 298.15K	-286.168061
Nuclear repulsion energy	240.503879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3959	3603	48.26
2	A	3823	3479	51.75
3	A	3230	2939	73.62
4	A	3216	2927	61.07
5	A	3191	2904	17.14
6	A	3184	2898	11.20
7	A	3176	2891	16.15
8	A	3152	2869	35.51
9	A	3146	2863	22.76
10	A	1940	1766	393.78
11	A	1769	1610	123.50
12	A	1628	1481	6.08
13	A	1616	1471	6.04
14	A	1609	1464	1.73
15	A	1589	1446	6.69
16	A	1558	1418	63.27
17	A	1538	1400	5.42
18	A	1469	1337	54.69
19	A	1438	1309	1.16
20	A	1364	1241	120.90
21	A	1361	1239	0.63
22	A	1228	1118	1.11
23	A	1221	1111	1.29
24	A	1165	1060	6.71
25	A	1111	1011	2.28
26	A	990	901	2.83
27	A	962	875	1.83
28	A	906	825	1.03
29	A	810	737	6.73
30	A	673	612	9.48
31	A	669	609	19.37
32	A	539	490	3.82
33	A	465	423	2.45
34	A	367	334	3.79
35	A	262	238	0.02
36	A	194	176	9.68
37	A	179	163	224.49
38	A	106	97	1.27
39	A	25	23	1.09

Atom	x (Å)	y (Å)	z (Å)
C1	-2.722	-0.243	0.004
H2	-2.852	-0.792	0.931
H3	-3.525	0.482	-0.063
H4	-2.842	-0.945	-0.814
C5	-1.363	0.446	-0.048
H6	-1.271	1.014	-0.965
H7	-1.278	1.163	0.759
C8	-0.211	-0.545	0.044
H9	-0.265	-1.269	-0.765
H10	-0.277	-1.117	0.966
N11	2.198	-0.759	-0.053
H12	3.117	-0.393	0.017
H13	2.068	-1.735	0.042
C14	1.157	0.108	0.008
O15	1.321	1.289	0.026

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0853	1.0834	1.0853	1.5248	2.1510	2.1520	2.5295	2.7718	2.7692	4.9481	5.8407	5.0175	3.8954	4.3240
H2	1.0853		1.7508	1.7524	2.1700	3.0594	2.5159	2.7967	3.1299	2.5954	5.1454	6.0512	5.0878	4.2113	4.7503
H3	1.0834	1.7508		1.7508	2.1625	2.4859	2.4877	3.4709	3.7662	3.7636	5.8565	6.6994	6.0172	4.6979	4.9139
H4	1.0853	1.7524	1.7508		2.1707	2.5161	3.0603	2.7962	2.5982	3.1276	5.1014	6.0419	5.0467	4.2170	4.7993
C5	1.5248	2.1700	2.1625	2.1707		1.0832	1.0824	1.5223	2.1588	2.1563	3.7598	4.5578	4.0664	2.5435	2.8144
H6	2.1510	3.0594	2.4859	2.5161	1.0832		1.7306	2.1383	2.5025	3.0429	4.0015	4.7109	4.4403	2.7686	2.7888
H7	2.1520	2.5159	2.4877	3.0603	1.0824	1.7306		2.1373	3.0432	2.4985	4.0548	4.7206	4.4843	2.7584	2.7035
C8	2.5295	2.7967	3.4709	2.7962	1.5223	2.1383	2.1373		1.0862	1.0873	2.4211	3.3313	2.5710	1.5168	2.3903
H9	2.7718	3.1299	3.7662	2.5982	2.1588	2.5025	3.0432	1.0862		1.7380	2.6142	3.5794	2.5120	2.1248	3.1118
H10	2.7692	2.5954	3.7636	3.1276	2.1563	3.0429	2.4985	1.0873	1.7380		2.7009	3.5974	2.5956	2.1152	3.0373
N11	4.9481	5.1454	5.8565	5.1014	3.7598	4.0015	4.0548	2.4211	2.6142	2.7009		0.9909	0.9886	1.3561	2.2297
H12	5.8407	6.0512	6.6994	6.0419	4.5578	4.7109	4.7206	3.3313	3.5794	3.5974	0.9909		1.7029	2.0221	2.4601
H13	5.0175	5.0878	6.0172	5.0467	4.0664	4.4403	4.4843	2.5710	2.5120	2.5956	0.9886	1.7029		2.0554	3.1146
C14	3.8954	4.2113	4.6979	4.2170	2.5435	2.7686	2.7584	1.5168	2.1248	2.1152	1.3561	2.0221	2.0554		1.1929
O15	4.3240	4.7503	4.9139	4.7993	2.8144	2.7888	2.7035	2.3903	3.1118	3.0373	2.2297	2.4601	3.1146	1.1929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.976	C1	C5	H7	110.101
C1	C5	C8	112.223	H2	C1	H3	107.663
H2	C1	H4	107.664	H2	C1	C5	111.364
H3	C1	H4	107.665	H3	C1	C5	110.883
H4	C1	C5	111.421	C5	C8	H9	110.587
C5	C8	H10	110.326	C5	C8	C14	113.635
H6	C5	H7	106.095	H6	C5	C8	109.138
H7	C5	C8	109.114	C8	C14	N11	114.745
C8	C14	O15	123.361	H9	C8	H10	106.189
H9	C8	C14	108.291	H10	C8	C14	107.492
N11	C14	O15	121.893	H12	N11	H13	118.693
H12	N11	C14	118.147	H13	N11	C14	121.680

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: HF/cc-pVTZ

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	CHELPG	AIM	ESP
1	C	-0.301	-0.217	0.170	-0.344
2	H	0.086	0.045	-0.067	0.078
3	H	0.109	0.044	-0.053	0.078
4	H	0.086	0.038	-0.068	0.072
5	C	-0.159	0.293	0.184	0.308
6	H	0.107	-0.045	-0.046	-0.034
7	H	0.112	-0.046	-0.039	-0.035
8	C	-0.226	-0.266	0.112	-0.314
9	H	0.109	0.067	-0.048	0.088
10	H	0.110	0.048	-0.046	0.071
11	N	-0.326	-1.047	-1.447	-1.053
12	H	0.187	0.435	0.458	0.444
13	H	0.188	0.401	0.441	0.405
14	C	0.329	0.912	1.834	0.880
15	O	-0.412	-0.661	-1.401	-0.644

	x	y	z	Total
	0.036	-3.723	0.239	3.731
CHELPG
AIM	1.183	1.100	-0.057	1.616
ESP	0.011	-3.745	0.272	3.755

	x	y	z
x	9.291	-0.200	-0.019
y	-0.200	8.234	0.001
z	-0.019	0.001	6.430

<r²>	216.384
(<r²>)^1/2	14.710

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: HF/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)