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	hartrees
Energy at 0K	-287.784127
Energy at 298.15K	-287.794404
Nuclear repulsion energy	239.178800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3800	3616	40.04
2	A	3654	3477	38.10
3	A	3153	3000	35.05
4	A	3151	2998	42.42
5	A	3128	2976	3.81
6	A	3098	2948	17.29
7	A	3084	2934	23.14
8	A	3063	2915	28.28
9	A	3053	2905	13.34
10	A	1837	1748	282.73
11	A	1635	1555	136.49
12	A	1523	1450	6.15
13	A	1516	1442	7.44
14	A	1508	1435	2.92
15	A	1481	1409	8.47
16	A	1440	1370	77.43
17	A	1429	1360	5.39
18	A	1376	1309	31.94
19	A	1331	1266	26.56
20	A	1276	1214	34.54
21	A	1258	1197	3.20
22	A	1149	1093	0.58
23	A	1125	1071	2.72
24	A	1092	1039	1.20
25	A	1070	1018	1.75
26	A	944	898	2.68
27	A	893	850	1.10
28	A	858	817	3.58
29	A	755	718	8.14
30	A	675	643	7.77
31	A	617	587	13.71
32	A	522	497	6.92
33	A	428	407	2.17
34	A	345	328	2.88
35	A	249	237	0.21
36	A	186	177	7.92
37	A	165	157	225.89
38	A	90	86	1.49
39	A	41	39	3.99

Atom	x (Å)	y (Å)	z (Å)
C1	-2.723	-0.199	0.040
H2	-2.863	-0.373	1.111
H3	-3.511	0.481	-0.290
H4	-2.877	-1.155	-0.471
C5	-1.343	0.376	-0.251
H6	-1.240	0.579	-1.322
H7	-1.211	1.339	0.250
C8	-0.215	-0.546	0.193
H9	-0.247	-1.495	-0.354
H10	-0.340	-0.799	1.254
N11	2.188	-0.761	-0.130
H12	3.120	-0.385	-0.161
H13	2.062	-1.757	-0.146
C14	1.153	0.104	0.049
O15	1.320	1.310	0.107

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0945	1.0928	1.0946	1.5227	2.1584	2.1667	2.5366	2.8223	2.7411	4.9454	5.8489	5.0351	3.8871	4.3159
H2	1.0945		1.7647	1.7651	2.1740	3.0760	2.5302	2.8084	3.2018	2.5631	5.2154	6.1166	5.2678	4.1811	4.6197
H3	1.0928	1.7647		1.7644	2.1711	2.4970	2.5135	3.4868	3.8171	3.7530	5.8353	6.6889	6.0076	4.6915	4.9182
H4	1.0946	1.7651	1.7644		2.1783	2.5316	3.0843	2.8107	2.6546	3.0888	5.0912	6.0537	4.9857	4.2534	4.9015
C5	1.5227	2.1740	2.1711	2.1783		1.0952	1.0929	1.5234	2.1716	2.1573	3.7117	4.5284	4.0194	2.5283	2.8449
H6	2.1584	3.0760	2.4970	2.5316	1.0952		1.7462	2.1473	2.4949	3.0571	3.8686	4.6133	4.2117	2.7977	3.0216
H7	2.1667	2.5302	2.5135	3.0843	1.0929	1.7462		2.1326	3.0540	2.5180	4.0135	4.6796	4.5226	2.6742	2.5356
C8	2.5366	2.8084	3.4868	2.8107	1.5234	2.1473	2.1326		1.0964	1.0982	2.4334	3.3569	2.6008	1.5206	2.4096
H9	2.8223	3.2018	3.8171	2.6546	2.1716	2.4949	3.0540	1.0964		1.7548	2.5524	3.5500	2.3325	2.1630	3.2460
H10	2.7411	2.5631	3.7530	3.0888	2.1573	3.0571	2.5180	1.0982	1.7548		2.8817	3.7606	2.9403	2.1205	2.9190
N11	4.9454	5.2154	5.8353	5.0912	3.7117	3.8686	4.0135	2.4334	2.5524	2.8817		1.0057	1.0036	1.3614	2.2582
H12	5.8489	6.1166	6.6889	6.0537	4.5284	4.6133	4.6796	3.3569	3.5500	3.7606	1.0057		1.7326	2.0381	2.4866
H13	5.0351	5.2678	6.0076	4.9857	4.0194	4.2117	4.5226	2.6008	2.3325	2.9403	1.0036	1.7326		2.0808	3.1655
C14	3.8871	4.1811	4.6915	4.2534	2.5283	2.7977	2.6742	1.5206	2.1630	2.1205	1.3614	2.0381	2.0808		1.2185
O15	4.3159	4.6197	4.9182	4.9015	2.8449	3.0216	2.5356	2.4096	3.2460	2.9190	2.2582	2.4866	3.1655	1.2185

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.000	C1	C5	H7	110.796
C1	C5	C8	112.761	H2	C1	H3	107.569
H2	C1	H4	107.468	H2	C1	C5	111.284
H3	C1	H4	107.537	H3	C1	C5	111.155
H4	C1	C5	111.622	C5	C8	H9	110.921
C5	C8	H10	109.683	C5	C8	C14	112.317
H6	C5	H7	105.885	H6	C5	C8	109.076
H7	C5	C8	108.067	C8	C14	N11	115.096
C8	C14	O15	122.828	H9	C8	H10	106.191
H9	C8	C14	110.438	H10	C8	C14	107.030
N11	C14	O15	122.069	H12	N11	H13	119.153
H12	N11	C14	118.078	H13	N11	C14	122.527

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: mPW1PW91/6-31G**

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	-0.402
2	H	0.129
3	H	0.135
4	H	0.126
5	C	-0.240
6	H	0.136
7	H	0.162
8	C	-0.332
9	H	0.126
10	H	0.160
11	N	-0.663
12	H	0.298
13	H	0.288
14	C	0.594
15	O	-0.515

	x	y	z	Total
	0.343	-3.550	-0.088	3.567
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>	215.954
(<r²>)^1/2	14.695

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)