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	hartrees
Energy at 0K	-285.360795
Energy at 298.15K	-285.367295
HF Energy	-285.360795
Nuclear repulsion energy	224.747028

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3300	3155	0.31
2	A	3279	3134	0.01
3	A	3167	3027	5.76
4	A	3137	2999	10.54
5	A	3071	2936	14.15
6	A	1651	1579	32.77
7	A	1525	1457	3.97
8	A	1503	1436	21.02
9	A	1486	1421	8.13
10	A	1464	1399	44.96
11	A	1415	1353	0.57
12	A	1314	1256	2.90
13	A	1184	1132	18.82
14	A	1099	1051	8.07
15	A	1074	1027	2.39
16	A	1045	999	2.69
17	A	984	941	8.47
18	A	975	932	9.59
19	A	930	889	15.34
20	A	901	861	0.68
21	A	784	750	47.25
22	A	678	648	0.02
23	A	670	641	5.18
24	A	623	596	5.02
25	A	337	322	6.62
26	A	275	263	5.43
27	A	111	106	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	2.119	0.028	-0.000
H2	2.504	0.540	0.881
H3	2.489	-0.995	-0.000
H4	2.504	0.540	-0.881
C5	-1.477	0.568	-0.000
O6	-1.365	-0.761	-0.000
N7	-0.024	-1.101	0.000
C8	0.630	0.029	-0.000
C9	-0.257	1.137	0.000
H10	-0.015	2.184	0.000
H11	-2.480	0.957	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0898	1.0875	1.0898	3.6360	3.5726	2.4217	1.4888	2.6224	3.0341	4.6920
H2	1.0898		1.7702	1.7623	4.0773	4.1767	3.1400	2.1329	2.9593	3.1346	5.0787
H3	1.0875	1.7702		1.7702	4.2624	3.8614	2.5151	2.1222	3.4766	4.0470	5.3386
H4	1.0898	1.7623	1.7702		4.0773	4.1766	3.1401	2.1329	2.9594	3.1349	5.0787
C5	3.6360	4.0773	4.2624	4.0773		1.3336	2.2121	2.1746	1.3459	2.1790	1.0762
O6	3.5726	4.1767	3.8614	4.1766	1.3336		1.3837	2.1465	2.1982	3.2400	2.0480
N7	2.4217	3.1400	2.5151	3.1401	2.2121	1.3837		1.3054	2.2497	3.2846	3.2039
C8	1.4888	2.1329	2.1222	2.1329	2.1746	2.1465	1.3054		1.4195	2.2495	3.2457
C9	2.6224	2.9593	3.4766	2.9594	1.3459	2.1982	2.2497	1.4195		1.0745	2.2302
H10	3.0341	3.1346	4.0470	3.1349	2.1790	3.2400	3.2846	2.2495	1.0745		2.7534
H11	4.6920	5.0787	5.3386	5.0787	1.0762	2.0480	3.2039	3.2457	2.2302	2.7534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	120.014	C1	C8	C9	128.755
H2	C1	H3	108.791	H2	C1	H4	107.912
H2	C1	C8	110.668	H3	C1	H4	108.791
H3	C1	C8	109.948	H4	C1	C8	110.670
C5	O6	N7	108.978	C5	C9	C8	103.665
C5	C9	H10	128.034	O6	C5	C9	110.244
O6	C5	H11	115.980	O6	N7	C8	105.882
N7	C8	C9	111.232	C8	C9	H10	128.301
C9	C5	H11	133.776

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

using model chemistry: wB97X-D/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	-0.236
2	H	0.091
3	H	0.105
4	H	0.091
5	C	0.058
6	O	-0.110
7	N	-0.070
8	C	0.081
9	C	-0.277
10	H	0.136
11	H	0.129

	x	y	z	Total
	0.501	2.890	-0.001	2.933
CHELPG
AIM
ESP

	x	y	z
x	9.816	-0.127	0.000
y	-0.127	7.865	-0.000
z	0.000	-0.000	5.099

<r²>	135.397
(<r²>)^1/2	11.636

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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