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	hartrees
Energy at 0K	-285.472701
Energy at 298.15K	-285.479169
HF Energy	-285.472701
Nuclear repulsion energy	223.684948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3275	3153	0.27
2	A	3254	3132	0.01
3	A	3132	3015	6.11
4	A	3092	2977	10.83
5	A	3042	2928	14.90
6	A	1615	1555	29.85
7	A	1498	1442	10.50
8	A	1485	1430	7.83
9	A	1479	1424	8.23
10	A	1440	1386	42.52
11	A	1412	1359	3.04
12	A	1297	1249	2.97
13	A	1149	1106	19.50
14	A	1087	1046	10.32
15	A	1069	1029	1.70
16	A	1037	998	2.54
17	A	978	942	1.91
18	A	933	898	0.47
19	A	894	861	27.78
20	A	893	859	0.48
21	A	790	760	48.26
22	A	670	645	0.16
23	A	660	635	5.65
24	A	613	591	4.02
25	A	339	326	6.76
26	A	275	264	5.02
27	A	127	122	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	2.128	0.029	-0.000
H2	2.516	0.542	0.881
H3	2.501	-0.993	-0.000
H4	2.516	0.542	-0.881
C5	-1.485	0.573	-0.000
O6	-1.375	-0.764	-0.000
N7	-0.022	-1.106	0.000
C8	0.635	0.029	-0.000
C9	-0.257	1.138	0.000
H10	-0.013	2.185	0.000
H11	-2.488	0.965	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0909	1.0880	1.0909	3.6535	3.5911	2.4304	1.4922	2.6300	3.0386	4.7094
H2	1.0909		1.7703	1.7615	4.0968	4.1975	3.1512	2.1390	2.9696	3.1416	5.0980
H3	1.0880	1.7703		1.7703	4.2824	3.8823	2.5249	2.1268	3.4852	4.0524	5.3590
H4	1.0909	1.7615	1.7703		4.0967	4.1974	3.1513	2.1390	2.9698	3.1418	5.0979
C5	3.6535	4.0968	4.2824	4.0967		1.3413	2.2269	2.1893	1.3518	2.1829	1.0766
O6	3.5911	4.1975	3.8823	4.1974	1.3413		1.3957	2.1609	2.2059	3.2480	2.0561
N7	2.4304	3.1512	2.5249	3.1513	2.2269	1.3957		1.3109	2.2559	3.2907	3.2202
C8	1.4922	2.1390	2.1268	2.1390	2.1893	2.1609	1.3109		1.4238	2.2519	3.2606
C9	2.6300	2.9696	3.4852	2.9698	1.3518	2.2059	2.2559	1.4238		1.0751	2.2374
H10	3.0386	3.1416	4.0524	3.1418	2.1829	3.2480	3.2907	2.2519	1.0751		2.7588
H11	4.7094	5.0980	5.3590	5.0979	1.0766	2.0561	3.2202	3.2606	2.2374	2.7588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	120.090	C1	C8	C9	128.814
H2	C1	H3	108.679	H2	C1	H4	107.678
H2	C1	C8	110.841	H3	C1	H4	108.679
H3	C1	C8	110.045	H4	C1	C8	110.843
C5	O6	N7	108.893	C5	C9	C8	104.114
C5	C9	H10	127.809	O6	C5	C9	109.993
O6	C5	H11	116.076	O6	N7	C8	105.905
N7	C8	C9	111.096	C8	C9	H10	128.077
C9	C5	H11	133.931

All results from a given calculation for C₄H₅NO (3-Methylisoxazole)

using model chemistry: B3LYP/Def2TZVPP

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	-0.253
2	H	0.097
3	H	0.106
4	H	0.097
5	C	0.040
6	O	-0.133
7	N	-0.110
8	C	0.096
9	C	-0.224
10	H	0.134
11	H	0.150

	x	y	z	Total
	0.587	2.944	0.001	3.002
CHELPG
AIM
ESP

	x	y	z
x	10.208	-0.154	-0.000
y	-0.154	8.209	0.000
z	-0.000	0.000	5.502

<r²>	136.738
(<r²>)^1/2	11.694

All results from a given calculation for C4H5NO (3-Methylisoxazole)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₅NO (3-Methylisoxazole)