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	hartrees
Energy at 0K	-285.349577
Energy at 298.15K	-285.356080
Nuclear repulsion energy	224.293850

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3280	3154	0.30
2	A	3256	3131	0.04
3	A	3145	3024	5.20
4	A	3107	2988	9.90
5	A	3048	2931	13.84
6	A	1625	1563	30.05
7	A	1503	1445	4.28
8	A	1485	1428	22.22
9	A	1477	1420	7.72
10	A	1446	1390	39.12
11	A	1402	1348	0.84
12	A	1300	1250	2.28
13	A	1162	1118	18.71
14	A	1087	1046	9.11
15	A	1060	1020	2.44
16	A	1036	996	2.55
17	A	978	940	2.54
18	A	953	916	6.73
19	A	914	879	21.35
20	A	890	856	0.49
21	A	790	760	46.83
22	A	672	646	0.09
23	A	666	640	4.98
24	A	620	596	4.18
25	A	337	324	6.70
26	A	276	265	5.28
27	A	129	124	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	2.121	0.024	0.000
H2	2.511	0.537	0.881
H3	2.492	-0.999	-0.001
H4	2.511	0.539	-0.880
C5	-1.478	0.569	0.000
O6	-1.371	-0.762	0.000
N7	-0.028	-1.101	-0.000
C8	0.633	0.028	-0.000
C9	-0.254	1.141	-0.000
H10	-0.011	2.189	-0.000
H11	-2.481	0.964	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0917	1.0885	1.0917	3.6398	3.5792	2.4259	1.4880	2.6243	3.0384	4.6969
H2	1.0917		1.7719	1.7617	4.0848	4.1869	3.1474	2.1359	2.9637	3.1407	5.0866
H3	1.0885	1.7719		1.7719	4.2679	3.8695	2.5217	2.1233	3.4810	4.0532	5.3460
H4	1.0917	1.7617	1.7719		4.0846	4.1872	3.1480	2.1359	2.9632	3.1395	5.0864
C5	3.6398	4.0848	4.2679	4.0846		1.3354	2.2114	2.1791	1.3509	2.1858	1.0782
O6	3.5792	4.1869	3.8695	4.1872	1.3354		1.3847	2.1537	2.2065	3.2497	2.0525
N7	2.4259	3.1474	2.5217	3.1480	2.2114	1.3847		1.3080	2.2533	3.2905	3.2065
C8	1.4880	2.1359	2.1233	2.1359	2.1791	2.1537	1.3080		1.4234	2.2556	3.2517
C9	2.6243	2.9637	3.4810	2.9632	1.3509	2.2065	2.2533	1.4234		1.0763	2.2340
H10	3.0384	3.1407	4.0532	3.1395	2.1858	3.2497	3.2905	2.2556	1.0763		2.7572
H11	4.6969	5.0866	5.3460	5.0864	1.0782	2.0525	3.2065	3.2517	2.2340	2.7572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	120.230	C1	C8	C9	128.670
H2	C1	H3	108.725	H2	C1	H4	107.585
H2	C1	C8	110.847	H3	C1	H4	108.726
H3	C1	C8	110.032	H4	C1	C8	110.848
C5	O6	N7	108.767	C5	C9	C8	103.494
C5	C9	H10	128.102	O6	C5	C9	110.447
O6	C5	H11	116.110	O6	N7	C8	106.192
N7	C8	C9	111.100	C8	C9	H10	128.403
C9	C5	H11	133.443

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

using model chemistry: B3PW91/cc-pVTZ

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	-0.258
2	H	0.098
3	H	0.109
4	H	0.098
5	C	0.058
6	O	-0.103
7	N	-0.088
8	C	0.109
9	C	-0.273
10	H	0.123
11	H	0.129

	x	y	z	Total
	0.522	2.851	0.000	2.898
CHELPG
AIM
ESP

<r²>	135.775
(<r²>)^1/2	11.652

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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