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	hartrees
Energy at 0K	-287.840636
Energy at 298.15K	-287.850930
Nuclear repulsion energy	237.970767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3714	3558	26.19
2	A	3587	3437	28.29
3	A	3118	2987	50.86
4	A	3113	2982	42.07
5	A	3092	2962	8.34
6	A	3063	2935	21.97
7	A	3052	2924	28.08
8	A	3040	2912	27.25
9	A	3024	2897	12.26
10	A	1805	1729	267.02
11	A	1645	1576	105.63
12	A	1539	1474	4.74
13	A	1530	1466	6.18
14	A	1522	1458	2.23
15	A	1498	1435	5.03
16	A	1443	1382	1.15
17	A	1429	1369	59.16
18	A	1377	1319	35.10
19	A	1335	1279	28.37
20	A	1285	1231	58.36
21	A	1267	1213	8.77
22	A	1146	1098	0.96
23	A	1129	1082	3.19
24	A	1084	1038	1.53
25	A	1058	1013	2.38
26	A	933	894	2.17
27	A	896	859	1.10
28	A	852	816	3.51
29	A	757	725	6.42
30	A	671	643	8.34
31	A	617	591	18.46
32	A	517	495	6.14
33	A	426	408	1.77
34	A	342	328	2.68
35	A	248	238	0.80
36	A	200	192	230.01
37	A	187	179	8.91
38	A	94	90	1.22
39	A	38	36	5.23

Atom	x (Å)	y (Å)	z (Å)
C1	-2.739	-0.198	0.031
H2	-2.892	-0.338	1.108
H3	-3.526	0.473	-0.332
H4	-2.885	-1.172	-0.453
C5	-1.350	0.374	-0.264
H6	-1.235	0.538	-1.343
H7	-1.230	1.355	0.207
C8	-0.217	-0.534	0.228
H9	-0.253	-1.509	-0.278
H10	-0.349	-0.738	1.301
N11	2.187	-0.774	-0.165
H12	3.129	-0.409	-0.160
H13	2.062	-1.772	-0.093
C14	1.160	0.106	0.056
O15	1.343	1.313	0.112

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0973	1.0957	1.0973	1.5308	2.1658	2.1729	2.5513	2.8268	2.7595	4.9631	5.8749	5.0539	3.9106	4.3535
H2	1.0973		1.7698	1.7700	2.1835	3.0857	2.5386	2.8225	3.2021	2.5810	5.2541	6.1537	5.2954	4.2098	4.6535
H3	1.0957	1.7698		1.7695	2.1793	2.5049	2.5180	3.5031	3.8260	3.7711	5.8494	6.7152	6.0267	4.7158	4.9608
H4	1.0973	1.7700	1.7695		2.1871	2.5377	3.0924	2.8259	2.6589	3.1136	5.0956	6.0695	4.9964	4.2724	4.9371
C5	1.5308	2.1835	2.1793	2.1871		1.0977	1.0948	1.5324	2.1788	2.1647	3.7195	4.5479	4.0344	2.5439	2.8767
H6	2.1658	3.0857	2.5049	2.5377	1.0977		1.7516	2.1571	2.5079	3.0667	3.8494	4.6198	4.2159	2.8068	3.0603
H7	2.1729	2.5386	2.5180	3.0924	1.0948	1.7516		2.1437	3.0645	2.5210	4.0428	4.7165	4.5505	2.7005	2.5748
C8	2.5513	2.8225	3.5031	2.8259	1.5324	2.1571	2.1437		1.0985	1.1005	2.4480	3.3714	2.6138	1.5287	2.4214
H9	2.8268	3.2021	3.8260	2.6589	2.1788	2.5079	3.0645	1.0985		1.7596	2.5510	3.5590	2.3378	2.1718	3.2660
H10	2.7595	2.5810	3.7711	3.1136	2.1647	3.0667	2.5210	1.1005	1.7596		2.9299	3.7874	2.9711	2.1313	2.9132
N11	4.9631	5.2541	5.8494	5.0956	3.7195	3.8494	4.0428	2.4480	2.5510	2.9299		1.0107	1.0087	1.3704	2.2686
H12	5.8749	6.1537	6.7152	6.0695	4.5479	4.6198	4.7165	3.3714	3.5590	3.7874	1.0107		1.7329	2.0469	2.4960
H13	5.0539	5.2954	6.0267	4.9964	4.0344	4.2159	4.5505	2.6138	2.3378	2.9711	1.0087	1.7329		2.0892	3.1751
C14	3.9106	4.2098	4.7158	4.2724	2.5439	2.8068	2.7005	1.5287	2.1718	2.1313	1.3704	2.0469	2.0892		1.2225
O15	4.3535	4.6535	4.9608	4.9371	2.8767	3.0603	2.5748	2.4214	3.2660	2.9132	2.2686	2.4960	3.1751	1.2225

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.869	C1	C5	H7	110.602
C1	C5	C8	112.787	H2	C1	H3	107.616
H2	C1	H4	107.515	H2	C1	C5	111.297
H3	C1	H4	107.579	H3	C1	C5	111.058
H4	C1	C5	111.579	C5	C8	H9	110.739
C5	C8	H10	109.511	C5	C8	C14	112.412
H6	C5	H7	106.051	H6	C5	C8	109.083
H7	C5	C8	108.209	C8	C14	N11	115.104
C8	C14	O15	122.928	H9	C8	H10	106.293
H9	C8	C14	110.447	H10	C8	C14	107.188
N11	C14	O15	121.967	H12	N11	H13	118.205
H12	N11	C14	117.758	H13	N11	C14	122.095

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: B3LYPultrafine/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	-0.447
2	H	0.141
3	H	0.148
4	H	0.138
5	C	-0.244
6	H	0.142
7	H	0.168
8	C	-0.357
9	H	0.135
10	H	0.164
11	N	-0.748
12	H	0.338
13	H	0.331
14	C	0.595
15	O	-0.505

	x	y	z	Total
	0.312	-3.491	0.127	3.507
CHELPG
AIM
ESP

	x	y	z
x	9.107	-0.360	-0.197
y	-0.360	7.887	0.100
z	-0.197	0.100	5.739

<r²>	218.250
(<r²>)^1/2	14.773

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)