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	hartrees
Energy at 0K	-287.852650
Energy at 298.15K	-287.863007
Nuclear repulsion energy	239.442802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3775	3612	37.42
2	A	3636	3479	35.80
3	A	3129	2993	45.44
4	A	3126	2991	40.92
5	A	3102	2968	5.54
6	A	3078	2945	17.67
7	A	3065	2932	24.43
8	A	3045	2913	29.58
9	A	3036	2905	13.19
10	A	1818	1739	309.30
11	A	1629	1559	131.00
12	A	1511	1446	8.83
13	A	1502	1437	8.62
14	A	1496	1431	2.90
15	A	1467	1403	10.13
16	A	1428	1366	83.17
17	A	1416	1354	2.76
18	A	1367	1308	35.34
19	A	1327	1269	27.17
20	A	1270	1215	35.41
21	A	1253	1198	3.63
22	A	1146	1096	0.71
23	A	1121	1073	1.99
24	A	1089	1042	0.70
25	A	1066	1020	2.47
26	A	941	900	2.75
27	A	891	853	1.00
28	A	855	818	3.58
29	A	754	721	7.04
30	A	673	644	5.84
31	A	619	592	13.91
32	A	522	499	6.05
33	A	428	409	1.93
34	A	344	329	2.82
35	A	247	236	0.76
36	A	209	200	202.78
37	A	185	177	8.02
38	A	89	85	1.17
39	A	39	38	3.76

Atom	x (Å)	y (Å)	z (Å)
C1	-2.721	-0.202	0.044
H2	-2.855	-0.385	1.114
H3	-3.513	0.479	-0.275
H4	-2.875	-1.153	-0.474
C5	-1.346	0.380	-0.248
H6	-1.249	0.592	-1.317
H7	-1.215	1.337	0.261
C8	-0.214	-0.543	0.181
H9	-0.243	-1.483	-0.381
H10	-0.335	-0.812	1.237
N11	2.187	-0.761	-0.127
H12	3.121	-0.391	-0.139
H13	2.056	-1.755	-0.126
C14	1.153	0.107	0.047
O15	1.321	1.307	0.106

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0937	1.0920	1.0939	1.5219	2.1568	2.1641	2.5343	2.8219	2.7364	4.9427	5.8483	5.0267	3.8867	4.3146
H2	1.0937		1.7634	1.7644	2.1721	3.0733	2.5265	2.8060	3.2036	2.5586	5.2061	6.1061	5.2477	4.1769	4.6168
H3	1.0920	1.7634		1.7632	2.1697	2.4949	2.5104	3.4838	3.8147	3.7485	5.8348	6.6921	6.0025	4.6919	4.9186
H4	1.0939	1.7644	1.7632		2.1771	2.5300	3.0814	2.8079	2.6543	3.0816	5.0889	6.0539	4.9804	4.2528	4.8979
C5	1.5219	2.1721	2.1697	2.1771		1.0942	1.0918	1.5219	2.1687	2.1556	3.7140	4.5339	4.0183	2.5308	2.8447
H6	2.1568	3.0733	2.4949	2.5300	1.0942		1.7447	2.1452	2.4887	3.0544	3.8791	4.6311	4.2251	2.8041	3.0222
H7	2.1641	2.5265	2.5104	3.0814	1.0918	1.7447		2.1319	3.0513	2.5195	4.0159	4.6850	4.5185	2.6774	2.5408
C8	2.5343	2.8060	3.4838	2.8079	1.5219	2.1452	2.1319		1.0953	1.0973	2.4299	3.3535	2.5916	1.5194	2.4044
H9	2.8219	3.2036	3.8147	2.6543	2.1687	2.4887	3.0513	1.0953		1.7543	2.5476	3.5455	2.3296	2.1589	3.2349
H10	2.7364	2.5586	3.7485	3.0816	2.1556	3.0544	2.5195	1.0973	1.7543		2.8683	3.7442	2.9102	2.1161	2.9176
N11	4.9427	5.2061	5.8348	5.0889	3.7140	3.8791	4.0159	2.4299	2.5476	2.8683		1.0052	1.0028	1.3610	2.2539
H12	5.8483	6.1061	6.6921	6.0539	4.5339	4.6311	4.6850	3.3535	3.5455	3.7442	1.0052		1.7311	2.0384	2.4864
H13	5.0267	5.2477	6.0025	4.9804	4.0183	4.2251	4.5185	2.5916	2.3296	2.9102	1.0028	1.7311		2.0770	3.1577
C14	3.8867	4.1769	4.6919	4.2528	2.5308	2.8041	2.6774	1.5194	2.1589	2.1161	1.3610	2.0384	2.0770		1.2127
O15	4.3146	4.6168	4.9186	4.8979	2.8447	3.0222	2.5408	2.4044	3.2349	2.9176	2.2539	2.4864	3.1577	1.2127

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.985	C1	C5	H7	110.716
C1	C5	C8	112.738	H2	C1	H3	107.566
H2	C1	H4	107.521	H2	C1	C5	111.235
H3	C1	H4	107.536	H3	C1	C5	111.152
H4	C1	C5	111.628	C5	C8	H9	110.861
C5	C8	H10	109.704	C5	C8	C14	112.633
H6	C5	H7	105.900	H6	C5	C8	109.069
H7	C5	C8	108.181	C8	C14	N11	114.932
C8	C14	O15	122.901	H9	C8	H10	106.279
H9	C8	C14	110.262	H10	C8	C14	106.825
N11	C14	O15	122.161	H12	N11	H13	119.102
H12	N11	C14	118.183	H13	N11	C14	122.238

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: mPW1PW91/6-311G**

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	-0.331
2	H	0.117
3	H	0.126
4	H	0.113
5	C	-0.270
6	H	0.131
7	H	0.152
8	C	-0.312
9	H	0.129
10	H	0.154
11	N	-0.485
12	H	0.237
13	H	0.231
14	C	0.387
15	O	-0.380

	x	y	z	Total
	0.333	-3.563	-0.060	3.579
CHELPG
AIM
ESP

	x	y	z
x	9.710	-0.351	-0.153
y	-0.351	8.320	0.036
z	-0.153	0.036	6.298

<r²>	216.104
(<r²>)^1/2	14.700

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)