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	hartrees
Energy at 0K	-285.042208
Energy at 298.15K	-285.048492
Nuclear repulsion energy	221.597241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3224	3187	0.20
2	A	3202	3166	0.03
3	A	3091	3056	4.75
4	A	3056	3021	8.21
5	A	2989	2955	16.29
6	A	1564	1547	27.54
7	A	1455	1439	9.95
8	A	1441	1425	18.20
9	A	1438	1422	10.32
10	A	1403	1387	31.23
11	A	1360	1345	1.05
12	A	1253	1239	1.18
13	A	1116	1103	17.17
14	A	1048	1036	11.20
15	A	1023	1012	2.03
16	A	999	988	1.80
17	A	950	939	0.91
18	A	905	894	1.28
19	A	861	851	23.87
20	A	819	810	0.17
21	A	749	741	55.59
22	A	646	638	4.60
23	A	638	631	0.00
24	A	591	585	3.74
25	A	327	324	6.76
26	A	262	259	5.91
27	A	118	117	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-2.140	0.024	-0.000
H2	-2.535	0.541	-0.890
H3	-2.513	-1.010	-0.000
H4	-2.535	0.541	0.890
C5	1.494	0.581	-0.000
O6	1.391	-0.770	-0.000
N7	0.025	-1.119	0.000
C8	-0.641	0.030	-0.000
C9	0.250	1.153	0.000
H10	-0.000	2.211	0.000
H11	2.508	0.977	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.1026	1.0998	1.1026	3.6756	3.6185	2.4477	1.4983	2.6432	3.0594	4.7440
H2	1.1026		1.7887	1.7801	4.1263	4.2337	3.1784	2.1541	2.9879	3.1637	5.1396
H3	1.0998	1.7887		1.7887	4.3107	3.9106	2.5395	2.1412	3.5091	4.0854	5.3994
H4	1.1026	1.7801	1.7887		4.1263	4.2337	3.1783	2.1541	2.9879	3.1637	5.1396
C5	3.6756	4.1263	4.3107	4.1263		1.3550	2.2469	2.2048	1.3682	2.2109	1.0887
O6	3.6185	4.2337	3.9106	4.2337	1.3550		1.4099	2.1839	2.2353	3.2896	2.0736
N7	2.4477	3.1784	2.5395	3.1783	2.2469	1.4099		1.3285	2.2831	3.3304	3.2496
C8	1.4983	2.1541	2.1412	2.1541	2.2048	2.1839	1.3285		1.4335	2.2730	3.2882
C9	2.6432	2.9879	3.5091	2.9879	1.3682	2.2353	2.2831	1.4335		1.0877	2.2640
H10	3.0594	3.1637	4.0854	3.1637	2.2109	3.2896	3.3304	2.2730	1.0877		2.7951
H11	4.7440	5.1396	5.3994	5.1396	1.0887	2.0736	3.2496	3.2882	2.2640	2.7951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	119.846	C1	C8	C9	128.711
H2	C1	H3	108.615	H2	C1	H4	107.642
H2	C1	C8	110.913	H3	C1	H4	108.615
H3	C1	C8	110.060	H4	C1	C8	110.913
C5	O6	N7	108.696	C5	C9	C8	103.779
C5	C9	H10	128.017	O6	C5	C9	110.337
O6	C5	H11	115.682	O6	N7	C8	105.745
N7	C8	C9	111.443	C8	C9	H10	128.204
C9	C5	H11	133.981

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

using model chemistry: PBEPBE/6-31+G**

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	-0.850
2	H	0.190
3	H	0.201
4	H	0.190
5	C	-0.128
6	O	0.019
7	N	-0.275
8	C	0.161
9	C	0.169
10	H	0.157
11	H	0.169

	x	y	z	Total
	-0.611	3.006	-0.000	3.068
CHELPG
AIM
ESP

	x	y	z
x	10.545	0.203	-0.000
y	0.203	8.706	0.000
z	-0.000	0.000	5.658

<r²>	138.792
(<r²>)^1/2	11.781

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

using model chemistry: PBEPBE/6-31+G**

States and conformations

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