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	hartrees
Energy at 0K	-287.734966
Energy at 298.15K	-287.745218
Nuclear repulsion energy	238.551400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3745	3583	32.33
2	A	3614	3457	32.89
3	A	3134	2998	45.89
4	A	3131	2995	39.58
5	A	3109	2974	4.97
6	A	3080	2946	19.42
7	A	3066	2934	25.33
8	A	3049	2917	29.04
9	A	3036	2905	13.17
10	A	1822	1743	275.34
11	A	1645	1574	118.63
12	A	1533	1466	6.24
13	A	1525	1459	7.68
14	A	1517	1451	2.73
15	A	1491	1427	7.21
16	A	1438	1375	11.99
17	A	1433	1371	65.75
18	A	1377	1317	34.38
19	A	1332	1275	29.15
20	A	1281	1226	40.07
21	A	1262	1207	5.61
22	A	1147	1098	0.75
23	A	1128	1079	3.27
24	A	1089	1042	1.00
25	A	1067	1021	2.02
26	A	940	899	2.63
27	A	894	855	1.11
28	A	856	819	3.75
29	A	755	722	7.79
30	A	675	646	7.48
31	A	617	590	15.56
32	A	520	497	6.38
33	A	425	407	2.02
34	A	342	327	2.67
35	A	248	237	0.34
36	A	185	177	8.15
37	A	173	166	238.98
38	A	90	86	1.46
39	A	39	38	4.84

Atom	x (Å)	y (Å)	z (Å)
C1	-2.729	-0.197	0.035
H2	-2.878	-0.339	1.113
H3	-3.517	0.476	-0.321
H4	-2.881	-1.170	-0.449
C5	-1.345	0.372	-0.263
H6	-1.236	0.542	-1.342
H7	-1.220	1.351	0.211
C8	-0.216	-0.538	0.216
H9	-0.251	-1.507	-0.300
H10	-0.347	-0.755	1.287
N11	2.184	-0.769	-0.151
H12	3.125	-0.403	-0.165
H13	2.057	-1.768	-0.120
C14	1.156	0.106	0.054
O15	1.334	1.312	0.111

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0972	1.0957	1.0973	1.5258	2.1621	2.1693	2.5426	2.8235	2.7483	4.9501	5.8611	5.0407	3.8971	4.3355
H2	1.0972		1.7692	1.7696	2.1791	3.0825	2.5339	2.8159	3.2038	2.5708	5.2354	6.1378	5.2844	4.1945	4.6340
H3	1.0957	1.7692		1.7690	2.1752	2.5005	2.5157	3.4947	3.8212	3.7618	5.8381	6.7015	6.0129	4.7027	4.9420
H4	1.0973	1.7696	1.7690		2.1833	2.5361	3.0899	2.8178	2.6554	3.0993	5.0890	6.0605	4.9851	4.2628	4.9232
C5	1.5258	2.1791	2.1752	2.1833		1.0977	1.0951	1.5270	2.1746	2.1607	3.7108	4.5376	4.0224	2.5351	2.8645
H6	2.1621	3.0825	2.5005	2.5361	1.0977		1.7510	2.1524	2.5007	3.0632	3.8510	4.6138	4.2040	2.8028	3.0511
H7	2.1693	2.5339	2.5157	3.0899	1.0951	1.7510		2.1385	3.0605	2.5205	4.0261	4.6998	4.5362	2.6864	2.5559
C8	2.5426	2.8159	3.4947	2.8178	1.5270	2.1524	2.1385		1.0987	1.1005	2.4392	3.3654	2.6072	1.5244	2.4163
H9	2.8235	3.2038	3.8212	2.6554	2.1746	2.5007	3.0605	1.0987		1.7591	2.5485	3.5540	2.3301	2.1692	3.2605
H10	2.7483	2.5708	3.7618	3.0993	2.1607	3.0632	2.5205	1.1005	1.7591		2.9114	3.7799	2.9648	2.1265	2.9126
N11	4.9501	5.2354	5.8381	5.0890	3.7108	3.8510	4.0261	2.4392	2.5485	2.9114		1.0095	1.0075	1.3656	2.2637
H12	5.8611	6.1378	6.7015	6.0605	4.5376	4.6138	4.6998	3.3654	3.5540	3.7799	1.0095		1.7334	2.0452	2.4950
H13	5.0407	5.2844	6.0129	4.9851	4.0224	4.2040	4.5362	2.6072	2.3301	2.9648	1.0075	1.7334		2.0870	3.1729
C14	3.8971	4.1945	4.7027	4.2628	2.5351	2.8028	2.6864	1.5244	2.1692	2.1265	1.3656	2.0452	2.0870		1.2210
O15	4.3355	4.6340	4.9420	4.9232	2.8645	3.0511	2.5559	2.4163	3.2605	2.9126	2.2637	2.4950	3.1729	1.2210

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.930	C1	C5	H7	110.655
C1	C5	C8	112.791	H2	C1	H3	107.569
H2	C1	H4	107.494	H2	C1	C5	111.309
H3	C1	H4	107.541	H3	C1	C5	111.087
H4	C1	C5	111.637	C5	C8	H9	110.773
C5	C8	H10	109.570	C5	C8	C14	112.365
H6	C5	H7	105.975	H6	C5	C8	109.082
H7	C5	C8	108.159	C8	C14	N11	115.026
C8	C14	O15	122.938	H9	C8	H10	106.235
H9	C8	C14	110.532	H10	C8	C14	107.110
N11	C14	O15	122.033	H12	N11	H13	118.501
H12	N11	C14	118.106	H13	N11	C14	122.436

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.514	-0.367
2	H	0.164	0.093
3	H	0.172	0.087
4	H	0.161	0.082
5	C	-0.304	0.244
6	H	0.169	-0.016
7	H	0.196	-0.009
8	C	-0.419	-0.349
9	H	0.161	0.093
10	H	0.192	0.097
11	N	-0.792	-0.977
12	H	0.359	0.426
13	H	0.352	0.404
14	C	0.612	0.734
15	O	-0.510	-0.543

	x	y	z	Total
	0.340	-3.539	0.026	3.555
CHELPG
AIM
ESP	0.324	-3.562	0.045	3.577

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	216.946
(<r²>)^1/2	14.729

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)