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	hartrees
Energy at 0K	-287.845920
Energy at 298.15K	-287.856163
Nuclear repulsion energy	239.307920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3748	3604	34.71
2	A	3609	3470	33.12
3	A	3107	2988	42.84
4	A	3105	2985	36.56
5	A	3081	2963	4.94
6	A	3058	2940	15.80
7	A	3045	2928	25.10
8	A	3027	2911	27.94
9	A	3018	2903	12.10
10	A	1786	1717	297.42
11	A	1612	1550	117.79
12	A	1503	1445	7.94
13	A	1493	1436	7.52
14	A	1487	1430	2.31
15	A	1458	1402	8.68
16	A	1412	1357	77.32
17	A	1407	1353	2.44
18	A	1359	1307	31.99
19	A	1318	1267	26.62
20	A	1263	1215	43.42
21	A	1247	1199	4.85
22	A	1136	1093	0.70
23	A	1115	1072	1.70
24	A	1076	1035	0.94
25	A	1056	1015	2.79
26	A	933	897	2.64
27	A	884	850	0.78
28	A	847	814	3.27
29	A	748	719	5.80
30	A	668	642	4.10
31	A	612	589	11.63
32	A	521	501	5.04
33	A	423	407	2.11
34	A	340	327	2.42
35	A	243	234	0.16
36	A	183	176	7.46
37	A	172	166	177.99
38	A	86	83	1.40
39	A	29	28	3.54

Atom	x (Å)	y (Å)	z (Å)
C1	-2.723	-0.202	0.038
H2	-2.866	-0.363	1.109
H3	-3.514	0.469	-0.303
H4	-2.869	-1.163	-0.462
C5	-1.347	0.379	-0.254
H6	-1.242	0.570	-1.326
H7	-1.228	1.347	0.235
C8	-0.216	-0.531	0.202
H9	-0.250	-1.489	-0.327
H10	-0.338	-0.766	1.267
N11	2.180	-0.770	-0.134
H12	3.117	-0.409	-0.168
H13	2.038	-1.762	-0.150
C14	1.154	0.106	0.050
O15	1.336	1.306	0.106

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0930	1.0914	1.0932	1.5216	2.1555	2.1620	2.5336	2.8111	2.7422	4.9383	5.8470	5.0139	3.8896	4.3305
H2	1.0930		1.7623	1.7628	2.1718	3.0718	2.5247	2.8057	3.1893	2.5654	5.2126	6.1180	5.2531	4.1842	4.6314
H3	1.0914	1.7623		1.7619	2.1690	2.4930	2.5075	3.4827	3.8055	3.7520	5.8290	6.6897	5.9855	4.6955	4.9384
H4	1.0932	1.7628	1.7619		2.1768	2.5293	3.0793	2.8067	2.6423	3.0911	5.0745	6.0404	4.9536	4.2498	4.9094
C5	1.5216	2.1718	2.1690	2.1768		1.0935	1.0910	1.5219	2.1671	2.1548	3.7112	4.5337	4.0072	2.5347	2.8614
H6	2.1555	3.0718	2.4930	2.5293	1.0935		1.7435	2.1451	2.4939	3.0536	3.8633	4.6152	4.1936	2.8020	3.0396
H7	2.1620	2.5247	2.5075	3.0793	1.0910	1.7435		2.1335	3.0514	2.5141	4.0282	4.7030	4.5257	2.6923	2.5671
C8	2.5336	2.8057	3.4827	2.8067	1.5219	2.1451	2.1335		1.0944	1.0965	2.4312	3.3559	2.5928	1.5193	2.4072
H9	2.8111	3.1893	3.8055	2.6423	2.1671	2.4939	3.0514	1.0944		1.7523	2.5412	3.5396	2.3117	2.1581	3.2423
H10	2.7422	2.5654	3.7520	3.0911	2.1548	3.0536	2.5141	1.0965	1.7523		2.8807	3.7576	2.9400	2.1136	2.9052
N11	4.9383	5.2126	5.8290	5.0745	3.7112	3.8633	4.0282	2.4312	2.5412	2.8807		1.0050	1.0025	1.3609	2.2536
H12	5.8470	6.1180	6.6897	6.0404	4.5337	4.6152	4.7030	3.3559	3.5396	3.7576	1.0050		1.7309	2.0404	2.4873
H13	5.0139	5.2531	5.9855	4.9536	4.0072	4.1936	4.5257	2.5928	2.3117	2.9400	1.0025	1.7309		2.0764	3.1580
C14	3.8896	4.1842	4.6955	4.2498	2.5347	2.8020	2.6923	1.5193	2.1581	2.1136	1.3609	2.0404	2.0764		1.2150
O15	4.3305	4.6314	4.9384	4.9094	2.8614	3.0396	2.5671	2.4072	3.2423	2.9052	2.2536	2.4873	3.1580	1.2150

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.944	C1	C5	H7	110.604
C1	C5	C8	112.702	H2	C1	H3	107.566
H2	C1	H4	107.477	H2	C1	C5	111.267
H3	C1	H4	107.519	H3	C1	C5	111.145
H4	C1	C5	111.661	C5	C8	H9	110.790
C5	C8	H10	109.691	C5	C8	C14	112.906
H6	C5	H7	105.894	H6	C5	C8	109.103
H7	C5	C8	108.347	C8	C14	N11	115.041
C8	C14	O15	122.986	H9	C8	H10	106.216
H9	C8	C14	110.252	H10	C8	C14	106.687
N11	C14	O15	121.964	H12	N11	H13	119.132
H12	N11	C14	118.406	H13	N11	C14	122.207

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: B3PW91/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
1	C	-0.283
2	H	0.085
3	H	0.097
4	H	0.081
5	C	-0.147
6	H	0.088
7	H	0.108
8	C	-0.195
9	H	0.081
10	H	0.106
11	N	-0.226
12	H	0.155
13	H	0.155
14	C	0.233
15	O	-0.339

	x	y	z	Total
	0.244	-3.564	-0.131	3.575
CHELPG
AIM
ESP

	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>	216.462
(<r²>)^1/2	14.713

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)