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	hartrees
Energy at 0K	-287.700847
Energy at 298.15K	-287.711170
HF Energy	-287.700847
Nuclear repulsion energy	239.151781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3757	3558	44.49
2	A	3628	3436	47.42
3	A	3161	2994	36.23
4	A	3160	2993	37.18
5	A	3138	2972	2.78
6	A	3106	2941	15.01
7	A	3102	2937	11.78
8	A	3078	2915	22.56
9	A	3062	2900	12.41
10	A	1863	1764	294.85
11	A	1649	1562	137.66
12	A	1542	1460	4.40
13	A	1536	1454	7.19
14	A	1521	1440	3.78
15	A	1498	1419	5.83
16	A	1451	1374	60.29
17	A	1444	1368	25.24
18	A	1376	1303	53.51
19	A	1338	1267	3.62
20	A	1273	1206	50.74
21	A	1264	1197	3.58
22	A	1158	1097	0.29
23	A	1130	1070	1.21
24	A	1103	1044	0.43
25	A	1076	1019	2.38
26	A	950	900	2.51
27	A	898	851	0.97
28	A	861	815	2.23
29	A	757	717	7.52
30	A	642	608	8.25
31	A	627	593	15.86
32	A	507	480	5.71
33	A	435	412	1.91
34	A	350	332	3.54
35	A	248	235	0.57
36	A	221	209	258.80
37	A	184	174	10.23
38	A	98	93	0.27
39	A	28	27	1.27

Atom	x (Å)	y (Å)	z (Å)
C1	2.699	-0.033	0.011
H2	2.884	-1.111	0.013
H3	3.418	0.440	-0.661
H4	2.870	0.347	1.022
C5	1.260	0.263	-0.432
H6	1.090	1.342	-0.443
H7	1.104	-0.117	-1.445
C8	0.236	-0.404	0.508
H9	0.394	-0.015	1.522
H10	0.397	-1.484	0.522
N11	-1.566	1.177	-0.013
H12	-2.548	1.205	-0.280
H13	-1.445	1.686	0.864
C14	-1.169	-0.159	0.078
O15	-1.919	-1.067	-0.252

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0933	1.0920	1.0933	1.5346	2.1647	2.1613	2.5401	2.7558	2.7681	4.4330	5.3988	4.5663	3.8709	4.7398
H2	1.0933		1.7728	1.7730	2.1738	3.0729	2.5066	2.7856	3.1113	2.5661	5.0038	5.9126	5.2235	4.1646	4.8112
H3	1.0920	1.7728		1.7718	2.1777	2.5064	2.5061	3.4938	3.7569	3.7717	5.0795	6.0269	5.2463	4.6851	5.5611
H4	1.0933	1.7730	1.7718		2.1707	2.5107	3.0692	2.7873	2.5519	3.1171	4.6298	5.6379	4.5204	4.1792	5.1537
C5	1.5346	2.1738	2.1777	2.1707		1.0917	1.0939	1.5419	2.1544	2.1694	2.9988	3.9253	3.3188	2.5177	3.4510
H6	2.1647	3.0729	2.5064	2.5107	1.0917		1.7700	2.1640	2.4866	3.0650	2.6950	3.6438	2.8723	2.7618	3.8593
H7	2.1613	2.5066	2.5061	3.0692	1.0939	1.7700		2.1568	3.0522	2.4978	3.2945	4.0548	3.8829	2.7367	3.3863
C8	2.5401	2.7856	3.4938	2.7873	1.5419	2.1640	2.1568		1.0974	1.0912	2.4531	3.3107	2.7053	1.4899	2.3792
H9	2.7558	3.1113	3.7569	2.5519	2.1544	2.4866	3.0522	1.0974		1.7765	2.7595	3.6591	2.5892	2.1330	3.0990
H10	2.7681	2.5661	3.7717	3.1171	2.1694	3.0650	2.4978	1.0912	1.7765		3.3495	4.0679	3.6814	2.0992	2.4778
N11	4.4330	5.0038	5.0795	4.6298	2.9988	2.6950	3.2945	2.4531	2.7595	3.3495		1.0184	1.0206	1.3967	2.2846
H12	5.3988	5.9126	6.0269	5.6379	3.9253	3.6438	4.0548	3.3107	3.6591	4.0679	1.0184		1.6603	1.9721	2.3579
H13	4.5663	5.2235	5.2463	4.5204	3.3188	2.8723	3.8829	2.7053	2.5892	3.6814	1.0206	1.6603		2.0239	3.0079
C14	3.8709	4.1646	4.6851	4.1792	2.5177	2.7618	2.7367	1.4899	2.1330	2.0992	1.3967	1.9721	2.0239		1.2229
O15	4.7398	4.8112	5.5611	5.1537	3.4510	3.8593	3.3863	2.3792	3.0990	2.4778	2.2846	2.3579	3.0079	1.2229

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.876	C1	C5	H7	109.484
C1	C5	C8	111.304	H2	C1	H3	108.429
H2	C1	H4	108.356	H2	C1	C5	110.497
H3	C1	H4	108.342	H3	C1	C5	110.886
H4	C1	C5	110.254	C5	C8	H9	108.246
C5	C8	H10	109.765	C5	C8	C14	112.272
H6	C5	H7	108.164	H6	C5	C8	109.320
H7	C5	C8	108.627	C8	C14	N11	116.349
C8	C14	O15	122.259	H9	C8	H10	108.523
H9	C8	C14	110.135	H10	C8	C14	107.840
N11	C14	O15	121.270	H12	N11	H13	109.033
H12	N11	C14	108.476	H13	N11	C14	112.781

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: M06-2X/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	-0.484
2	H	0.153
3	H	0.166
4	H	0.153
5	C	-0.283
6	H	0.178
7	H	0.169
8	C	-0.403
9	H	0.175
10	H	0.168
11	N	-0.809
12	H	0.363
13	H	0.354
14	C	0.610
15	O	-0.511

	x	y	z	Total
	-0.347	-3.501	0.310	3.531
CHELPG
AIM
ESP

	x	y	z
x	8.754	0.339	0.037
y	0.339	7.908	0.044
z	0.037	0.044	5.699

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)