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	hartrees
Energy at 0K	-283.670451
Energy at 298.15K	-283.677247
Nuclear repulsion energy	225.433100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3442	3134	0.95
2	A	3418	3112	0.04
3	A	3286	2992	11.49
4	A	3245	2955	19.01
5	A	3183	2898	19.65
6	A	1803	1641	44.91
7	A	1646	1498	22.54
8	A	1591	1449	24.52
9	A	1580	1439	7.18
10	A	1563	1423	52.58
11	A	1514	1378	2.74
12	A	1395	1270	6.15
13	A	1254	1142	23.64
14	A	1176	1070	7.94
15	A	1150	1047	1.75
16	A	1119	1019	3.47
17	A	1048	955	44.31
18	A	1041	948	0.28
19	A	1020	929	2.51
20	A	991	902	10.20
21	A	857	780	55.72
22	A	720	656	0.31
23	A	701	639	9.09
24	A	646	588	6.85
25	A	358	326	7.61
26	A	298	272	5.24
27	A	146	133	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	2.125	0.029	-0.000
H2	2.499	0.548	0.882
H3	2.504	-0.989	-0.001
H4	2.499	0.549	-0.882
C5	-1.476	0.554	-0.000
O6	-1.354	-0.761	-0.000
N7	-0.029	-1.088	0.000
C8	0.628	0.018	-0.000
C9	-0.269	1.141	0.000
H10	-0.033	2.189	0.000
H11	-2.478	0.946	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0900	1.0864	1.0900	3.6391	3.5676	2.4256	1.4964	2.6392	3.0532	4.6931
H2	1.0900		1.7726	1.7640	4.0720	4.1642	3.1374	2.1352	2.9647	3.1435	5.0702
H3	1.0864	1.7726		1.7726	4.2692	3.8654	2.5348	2.1290	3.4968	4.0667	5.3447
H4	1.0900	1.7640	1.7726		4.0718	4.1643	3.1377	2.1352	2.9644	3.1428	5.0700
C5	3.6391	4.0720	4.2692	4.0718		1.3207	2.1890	2.1719	1.3427	2.1808	1.0755
O6	3.5676	4.1642	3.8654	4.1643	1.3207		1.3655	2.1300	2.1901	3.2324	2.0431
N7	2.4256	3.1374	2.5348	3.1377	2.1890	1.3655		1.2859	2.2419	3.2769	3.1834
C8	1.4964	2.1352	2.1290	2.1352	2.1719	2.1300	1.2859		1.4377	2.2699	3.2420
C9	2.6392	2.9647	3.4968	2.9644	1.3427	2.1901	2.2419	1.4377		1.0740	2.2180
H10	3.0532	3.1435	4.0667	3.1428	2.1808	3.2324	3.2769	2.2699	1.0740		2.7432
H11	4.6931	5.0702	5.3447	5.0700	1.0755	2.0431	3.1834	3.2420	2.2180	2.7432

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	121.152	C1	C8	C9	128.169
H2	C1	H3	109.074	H2	C1	H4	108.028
H2	C1	C8	110.299	H3	C1	H4	109.074
H3	C1	C8	110.022	H4	C1	C8	110.300
C5	O6	N7	109.147	C5	C9	C8	102.675
C5	C9	H10	128.604	O6	C5	C9	110.631
O6	C5	H11	116.631	O6	N7	C8	106.868
N7	C8	C9	110.679	C8	C9	H10	128.721
C9	C5	H11	132.738

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

using model chemistry: HF/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	0.590
2	H	0.077
3	H	-0.109
4	H	0.076
5	C	0.807
6	O	-0.862
7	N	-0.237
8	C	-0.231
9	C	0.495
10	H	-0.360
11	H	-0.246

	x	y	z	Total
	0.641	3.176	-0.000	3.240
CHELPG
AIM
ESP

<r²>	135.510
(<r²>)^1/2	11.641

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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