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	hartrees
Energy at 0K	-283.853136
Energy at 298.15K	-283.859519
Nuclear repulsion energy	223.980427

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3220	3184	0.61
2	A	3197	3161	0.84
3	A	3095	3060	1.25
4	A	3063	3028	3.07
5	A	2986	2952	8.86
6	A	1592	1574	32.86
7	A	1488	1471	7.85
8	A	1463	1446	33.34
9	A	1380	1365	10.24
10	A	1374	1358	19.29
11	A	1319	1304	5.73
12	A	1257	1242	0.18
13	A	1138	1125	13.24
14	A	1037	1025	12.78
15	A	1011	999	2.63
16	A	998	987	3.13
17	A	966	955	12.50
18	A	931	921	0.22
19	A	899	888	13.58
20	A	830	821	0.62
21	A	742	734	50.58
22	A	666	658	3.83
23	A	653	646	0.36
24	A	616	609	3.97
25	A	324	321	7.20
26	A	267	264	6.00
27	A	129	127	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-2.114	0.022	0.000
H2	-2.517	0.538	-0.892
H3	-2.476	-1.021	0.000
H4	-2.517	0.537	0.893
C5	1.482	0.567	0.000
O6	1.364	-0.765	0.000
N7	0.030	-1.102	-0.000
C8	-0.637	0.035	0.000
C9	0.250	1.144	-0.000
H10	0.005	2.210	-0.000
H11	2.504	0.958	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.1067	1.1042	1.1067	3.6374	3.5658	2.4210	1.4771	2.6171	3.0457	4.7126
H2	1.1067		1.7969	1.7849	4.0977	4.1897	3.1579	2.1408	2.9698	3.1544	5.1176
H3	1.1042	1.7969		1.7969	4.2650	3.8482	2.5076	2.1207	3.4815	4.0735	5.3595
H4	1.1067	1.7849	1.7969		4.0976	4.1897	3.1580	2.1408	2.9701	3.1549	5.1175
C5	3.6374	4.0977	4.2650	4.0976		1.3375	2.2118	2.1851	1.3608	2.2092	1.0946
O6	3.5658	4.1897	3.8482	4.1897	1.3375		1.3751	2.1549	2.2106	3.2704	2.0667
N7	2.4210	3.1579	2.5076	3.1580	2.2118	1.3751		1.3182	2.2567	3.3112	3.2193
C8	1.4771	2.1408	2.1207	2.1408	2.1851	2.1549	1.3182		1.4204	2.2673	3.2745
C9	2.6171	2.9698	3.4815	2.9701	1.3608	2.2106	2.2567	1.4204		1.0930	2.2623
H10	3.0457	3.1544	4.0735	3.1549	2.2092	3.2704	3.3112	2.2673	1.0930		2.7954
H11	4.7126	5.1176	5.3595	5.1175	1.0946	2.0667	3.2193	3.2745	2.2623	2.7954

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	119.913	C1	C8	C9	129.161
H2	C1	H3	108.726	H2	C1	H4	107.494
H2	C1	C8	111.088	H3	C1	H4	108.727
H3	C1	C8	109.639	H4	C1	C8	111.090
C5	O6	N7	109.243	C5	C9	C8	103.544
C5	C9	H10	128.060	O6	C5	C9	110.021
O6	C5	H11	116.018	O6	N7	C8	106.267
N7	C8	C9	110.926	C8	C9	H10	128.396
C9	C5	H11	133.961

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

using model chemistry: LSDA/aug-cc-pVDZ

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	0.603
2	H	-0.041
3	H	-0.213
4	H	-0.041
5	C	0.318
6	O	-0.405
7	N	-0.113
8	C	-0.270
9	C	1.082
10	H	-0.513
11	H	-0.406

	x	y	z	Total
	-0.545	2.907	0.001	2.957
CHELPG
AIM
ESP

	x	y	z
x	11.027	0.294	0.000
y	0.294	8.964	-0.001
z	0.000	-0.001	6.118

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

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