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	hartrees
Energy at 0K	-287.789614
Energy at 298.15K	-287.799962
Nuclear repulsion energy	238.966448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3753	3596	36.48
2	A	3609	3458	32.75
3	A	3145	3014	30.63
4	A	3141	3010	47.79
5	A	3118	2988	1.09
6	A	3086	2957	11.67
7	A	3082	2953	16.03
8	A	3053	2926	31.41
9	A	3041	2914	16.23
10	A	1830	1754	281.24
11	A	1604	1537	129.48
12	A	1487	1425	6.32
13	A	1477	1415	7.19
14	A	1469	1407	3.63
15	A	1447	1386	5.97
16	A	1428	1369	85.26
17	A	1405	1347	4.33
18	A	1357	1301	30.74
19	A	1321	1265	3.89
20	A	1254	1202	42.66
21	A	1241	1190	0.42
22	A	1148	1100	0.29
23	A	1108	1061	1.03
24	A	1097	1051	0.13
25	A	1069	1024	2.56
26	A	945	906	2.00
27	A	888	851	0.66
28	A	854	818	3.28
29	A	754	723	8.04
30	A	638	611	6.69
31	A	625	599	15.15
32	A	506	485	7.54
33	A	433	415	1.54
34	A	346	331	3.09
35	A	250	240	0.79
36	A	228	218	191.54
37	A	180	173	9.18
38	A	99	95	0.27
39	A	29	27	2.23

Atom	x (Å)	y (Å)	z (Å)
C1	2.723	-0.231	0.020
H2	2.865	-1.005	-0.751
H3	3.532	0.504	-0.097
H4	2.857	-0.717	1.000
C5	1.357	0.429	-0.093
H6	1.243	1.217	0.665
H7	1.260	0.940	-1.063
C8	0.212	-0.560	0.060
H9	0.295	-1.094	1.024
H10	0.258	-1.340	-0.719
N11	-2.207	-0.760	-0.080
H12	-3.135	-0.372	0.029
H13	-2.086	-1.751	0.064
C14	-1.154	0.104	0.016
O15	-1.308	1.310	0.049

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.1014	1.0992	1.1014	1.5211	2.1687	2.1648	2.5325	2.7651	2.8019	4.9595	5.8595	5.0438	3.8913	4.3162
H2	1.1014		1.7744	1.7744	2.1818	3.0937	2.5407	2.8090	3.1241	2.6281	5.1219	6.0829	5.0726	4.2387	4.8387
H3	1.0992	1.7744		1.7745	2.1761	2.5155	2.5072	3.4894	3.7797	3.8082	5.8766	6.7252	6.0558	4.7041	4.9092
H4	1.1014	1.7744	1.7745		2.1803	2.5404	3.0902	2.8107	2.5891	3.1772	5.1778	6.0792	5.1359	4.2100	4.7287
C5	1.5211	2.1818	2.1761	2.1803		1.0999	1.1010	1.5202	2.1663	2.1740	3.7572	4.5644	4.0781	2.5342	2.8112
H6	2.1687	3.0937	2.5155	2.5404	1.0999		1.7506	2.1417	2.5237	3.0699	4.0459	4.7010	4.5008	2.7215	2.6269
H7	2.1648	2.5407	2.5072	3.0902	1.1010	1.7506		2.1466	3.0696	2.5136	3.9843	4.7146	4.4391	2.7729	2.8228
C8	2.5325	2.8090	3.4894	2.8107	1.5202	2.1417	2.1466		1.1050	1.1033	2.4318	3.3524	2.5888	1.5195	2.4105
H9	2.7651	3.1241	3.7797	2.5891	2.1663	2.5237	3.0696	1.1050		1.7604	2.7554	3.6434	2.6503	2.1330	3.0502
H10	2.8019	2.6281	3.8082	3.1772	2.1740	3.0699	2.5136	1.1033	1.7604		2.6120	3.6066	2.5055	2.1491	3.1727
N11	4.9595	5.1219	5.8766	5.1778	3.7572	4.0459	3.9843	2.4318	2.7554	2.6120		1.0111	1.0090	1.3656	2.2604
H12	5.8595	6.0829	6.7252	6.0792	4.5644	4.7010	4.7146	3.3524	3.6434	3.6066	1.0111		1.7323	2.0375	2.4836
H13	5.0438	5.0726	6.0558	5.1359	4.0781	4.5008	4.4391	2.5888	2.6503	2.5055	1.0090	1.7323		2.0766	3.1586
C14	3.8913	4.2387	4.7041	4.2100	2.5342	2.7215	2.7729	1.5195	2.1330	2.1491	1.3656	2.0375	2.0766		1.2167
O15	4.3162	4.8387	4.9092	4.7287	2.8112	2.6269	2.8228	2.4105	3.0502	3.1727	2.2604	2.4836	3.1586	1.2167

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.649	C1	C5	H7	110.268
C1	C5	C8	112.752	H2	C1	H3	107.474
H2	C1	H4	107.319	H2	C1	C5	111.595
H3	C1	H4	107.482	H3	C1	C5	111.271
H4	C1	C5	111.476	C5	C8	H9	110.218
C5	C8	H10	110.930	C5	C8	C14	112.961
H6	C5	H7	105.388	H6	C5	C8	108.594
H7	C5	C8	108.905	C8	C14	N11	114.786
C8	C14	O15	123.138	H9	C8	H10	105.724
H9	C8	C14	107.683	H10	C8	C14	109.019
N11	C14	O15	122.070	H12	N11	H13	118.088
H12	N11	C14	117.249	H13	N11	C14	121.250

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: mPW1PW91/cc-pVDZ

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	-0.073
2	H	0.038
3	H	0.041
4	H	0.038
5	C	-0.093
6	H	0.053
7	H	0.046
8	C	-0.101
9	H	0.059
10	H	0.050
11	N	-0.128
12	H	0.111
13	H	0.103
14	C	0.135
15	O	-0.279

	x	y	z	Total
	-0.392	-3.436	0.326	3.473
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>	216.795
(<r²>)^1/2	14.724

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)