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	hartrees
Energy at 0K	-287.475302
Energy at 298.15K	-287.485501
Nuclear repulsion energy	237.092390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3628	3577	20.20
2	A	3498	3448	17.32
3	A	3058	3015	34.52
4	A	3055	3011	50.82
5	A	3032	2989	0.79
6	A	3000	2957	19.71
7	A	2988	2945	28.33
8	A	2976	2934	25.79
9	A	2957	2915	13.40
10	A	1756	1730	233.92
11	A	1590	1568	99.85
12	A	1490	1469	5.59
13	A	1483	1461	7.38
14	A	1474	1453	2.50
15	A	1445	1424	5.85
16	A	1393	1373	1.42
17	A	1377	1357	68.74
18	A	1333	1314	25.83
19	A	1291	1272	34.60
20	A	1240	1222	31.28
21	A	1222	1205	7.35
22	A	1113	1097	1.28
23	A	1091	1075	3.08
24	A	1057	1042	0.60
25	A	1037	1022	2.25
26	A	914	901	2.52
27	A	866	854	0.88
28	A	829	817	5.01
29	A	736	725	6.59
30	A	659	650	6.43
31	A	602	593	16.07
32	A	504	497	6.79
33	A	412	406	1.75
34	A	334	329	2.28
35	A	248	245	1.03
36	A	207	204	215.68
37	A	182	180	8.78
38	A	93	92	1.58
39	A	48	48	4.41

Atom	x (Å)	y (Å)	z (Å)
C1	-2.741	-0.185	0.041
H2	-2.889	-0.265	1.133
H3	-3.530	0.478	-0.354
H4	-2.905	-1.190	-0.390
C5	-1.347	0.353	-0.293
H6	-1.236	0.461	-1.388
H7	-1.205	1.363	0.127
C8	-0.219	-0.540	0.238
H9	-0.249	-1.539	-0.237
H10	-0.365	-0.708	1.325
N11	2.190	-0.775	-0.172
H12	3.138	-0.406	-0.167
H13	2.066	-1.781	-0.094
C14	1.160	0.107	0.061
O15	1.342	1.325	0.121

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.1051	1.1034	1.1051	1.5313	2.1740	2.1829	2.5551	2.8497	2.7513	4.9708	5.8877	5.0673	3.9120	4.3541
H2	1.1051		1.7820	1.7815	2.1895	3.1012	2.5493	2.8293	3.2351	2.5696	5.2682	6.1675	5.3249	4.2044	4.6315
H3	1.1034	1.7820		1.7815	2.1871	2.5161	2.5338	3.5143	3.8529	3.7739	5.8580	6.7292	6.0404	4.7225	4.9674
H4	1.1051	1.7815	1.7815		2.1941	2.5508	3.1102	2.8338	2.6825	3.1018	5.1158	6.0978	5.0146	4.2899	4.9613
C5	1.5313	2.1895	2.1871	2.1941		1.1060	1.1037	1.5339	2.1881	2.1699	3.7142	4.5511	4.0303	2.5437	2.8890
H6	2.1740	3.1012	2.5161	2.5508	1.1060		1.7641	2.1642	2.5103	3.0802	3.8399	4.6241	4.1963	2.8228	3.1096
H7	2.1829	2.5493	2.5338	3.1102	1.1037	1.7641		2.1463	3.0773	2.5357	4.0230	4.6991	4.5426	2.6784	2.5472
C8	2.5551	2.8293	3.5143	2.8338	1.5339	2.1642	2.1463		1.1069	1.1089	2.4544	3.3843	2.6214	1.5330	2.4343
H9	2.8497	3.2351	3.8529	2.6825	2.1881	2.5103	3.0773	1.1069		1.7725	2.5568	3.5731	2.3325	2.1873	3.2955
H10	2.7513	2.5696	3.7739	3.1018	2.1699	3.0802	2.5357	1.1089	1.7725		2.9613	3.8196	3.0122	2.1411	2.9144
N11	4.9708	5.2682	5.8580	5.1158	3.7142	3.8399	4.0230	2.4544	2.5568	2.9613		1.0182	1.0166	1.3759	2.2829
H12	5.8877	6.1675	6.7292	6.0978	4.5511	4.6241	4.6991	3.3843	3.5731	3.8196	1.0182		1.7454	2.0569	2.5108
H13	5.0673	5.3249	6.0404	5.0146	4.0303	4.1963	4.5426	2.6214	2.3325	3.0122	1.0166	1.7454		2.1001	3.1960
C14	3.9120	4.2044	4.7225	4.2899	2.5437	2.8228	2.6784	1.5330	2.1873	2.1411	1.3759	2.0569	2.1001		1.2325
O15	4.3541	4.6315	4.9674	4.9613	2.8890	3.1096	2.5472	2.4343	3.2955	2.9144	2.2829	2.5108	3.1960	1.2325

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.993	C1	C5	H7	110.830
C1	C5	C8	112.931	H2	C1	H3	107.589
H2	C1	H4	107.424	H2	C1	C5	111.268
H3	C1	H4	107.536	H3	C1	C5	111.181
H4	C1	C5	111.635	C5	C8	H9	110.873
C5	C8	H10	109.331	C5	C8	C14	112.078
H6	C5	H7	105.951	H6	C5	C8	109.057
H7	C5	C8	107.812	C8	C14	N11	114.976
C8	C14	O15	122.976	H9	C8	H10	106.252
H9	C8	C14	110.871	H10	C8	C14	107.186
N11	C14	O15	122.048	H12	N11	H13	118.142
H12	N11	C14	117.668	H13	N11	C14	122.033

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: PBEPBE/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	-0.488
2	H	0.155
3	H	0.161
4	H	0.152
5	C	-0.277
6	H	0.156
7	H	0.181
8	C	-0.388
9	H	0.146
10	H	0.178
11	N	-0.725
12	H	0.336
13	H	0.329
14	C	0.555
15	O	-0.471

	x	y	z	Total
	0.418	-3.393	0.116	3.421
CHELPG
AIM
ESP

	x	y	z
x	9.657	-0.416	-0.229
y	-0.416	8.141	0.105
z	-0.229	0.105	5.880

<r²>	218.896
(<r²>)^1/2	14.795

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: PBEPBE/6-31G*

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)