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	hartrees
Energy at 0K	-285.256952
Energy at 298.15K	-285.263422
Nuclear repulsion energy	223.603864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3305	3167	0.44
2	A	3282	3145	0.08
3	A	3171	3039	5.11
4	A	3133	3003	11.10
5	A	3064	2937	14.49
6	A	1639	1571	26.23
7	A	1515	1452	4.64
8	A	1498	1436	18.91
9	A	1490	1428	8.24
10	A	1460	1400	38.16
11	A	1413	1354	0.79
12	A	1305	1250	1.70
13	A	1174	1126	15.83
14	A	1094	1048	8.82
15	A	1062	1018	3.62
16	A	1040	996	2.43
17	A	984	943	3.36
18	A	964	924	11.28
19	A	917	879	18.32
20	A	874	837	0.39
21	A	790	757	40.87
22	A	667	639	4.79
23	A	666	639	0.33
24	A	617	591	4.31
25	A	336	322	6.75
26	A	274	263	5.01
27	A	129	124	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	2.126	0.025	0.000
H2	2.519	0.537	0.884
H3	2.496	-1.003	-0.001
H4	2.519	0.538	-0.883
C5	-1.483	0.571	-0.000
O6	-1.372	-0.765	0.000
N7	-0.028	-1.106	-0.000
C8	0.634	0.030	-0.000
C9	-0.254	1.146	-0.000
H10	-0.009	2.197	-0.000
H11	-2.490	0.962	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0946	1.0915	1.0946	3.6505	3.5864	2.4332	1.4927	2.6319	3.0462	4.7111
H2	1.0946		1.7760	1.7670	4.0986	4.1972	3.1575	2.1432	2.9740	3.1507	5.1046
H3	1.0915	1.7760		1.7760	4.2783	3.8748	2.5258	2.1288	3.4900	4.0634	5.3591
H4	1.0946	1.7670	1.7760		4.0985	4.1976	3.1580	2.1432	2.9735	3.1497	5.1044
C5	3.6505	4.0986	4.2783	4.0985		1.3403	2.2200	2.1848	1.3567	2.1953	1.0808
O6	3.5864	4.1972	3.8748	4.1976	1.3403		1.3865	2.1574	2.2139	3.2609	2.0576
N7	2.4332	3.1575	2.5258	3.1580	2.2200	1.3865		1.3145	2.2637	3.3035	3.2157
C8	1.4927	2.1432	2.1288	2.1432	2.1848	2.1574	1.3145		1.4268	2.2609	3.2604
C9	2.6319	2.9740	3.4900	2.9735	1.3567	2.2139	2.2637	1.4268		1.0794	2.2435
H10	3.0462	3.1507	4.0634	3.1497	2.1953	3.2609	3.3035	2.2609	1.0794		2.7721
H11	4.7111	5.1046	5.3591	5.1044	1.0808	2.0576	3.2157	3.2604	2.2435	2.7721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	120.041	C1	C8	C9	128.690
H2	C1	H3	108.662	H2	C1	H4	107.634
H2	C1	C8	110.923	H3	C1	H4	108.663
H3	C1	C8	109.956	H4	C1	C8	110.925
C5	O6	N7	108.995	C5	C9	C8	103.397
C5	C9	H10	128.263	O6	C5	C9	110.352
O6	C5	H11	115.983	O6	N7	C8	105.987
N7	C8	C9	111.269	C8	C9	H10	128.341
C9	C5	H11	133.665

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

using model chemistry: B3PW91/6-31G**

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	-0.445
2	H	0.155
3	H	0.168
4	H	0.155
5	C	0.181
6	O	-0.327
7	N	-0.214
8	C	0.280
9	C	-0.249
10	H	0.138
11	H	0.160

	x	y	z	Total
	0.519	2.922	0.000	2.968
CHELPG
AIM
ESP

<r²>	136.170
(<r²>)^1/2	11.669

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

using model chemistry: B3PW91/6-31G**

States and conformations

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