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	hartrees
Energy at 0K	-282.038696
Energy at 298.15K	-282.045458
Nuclear repulsion energy	222.710513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3493	3164	0.80
2	A	3466	3139	0.12
3	A	3302	2990	4.42
4	A	3264	2956	11.02
5	A	3212	2909	9.54
6	A	1760	1594	27.41
7	A	1657	1500	10.92
8	A	1648	1493	11.61
9	A	1594	1444	16.59
10	A	1580	1431	5.08
11	A	1521	1377	44.51
12	A	1381	1251	5.63
13	A	1241	1124	6.84
14	A	1205	1091	9.67
15	A	1148	1040	4.12
16	A	1127	1021	15.01
17	A	1103	999	0.63
18	A	1050	951	9.40
19	A	984	891	1.97
20	A	945	855	34.44
21	A	933	845	60.98
22	A	741	671	0.60
23	A	688	623	9.79
24	A	618	559	11.53
25	A	356	323	7.34
26	A	300	272	5.29
27	A	135	122	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	2.131	0.043	0.000
H2	2.491	0.564	0.880
H3	2.527	-0.962	-0.001
H4	2.491	0.565	-0.879
C5	-1.482	0.594	-0.000
O6	-1.401	-0.763	0.000
N7	-0.001	-1.123	-0.000
C8	0.635	0.002	-0.000
C9	-0.259	1.132	-0.000
H10	0.015	2.159	0.000
H11	-2.457	1.017	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0838	1.0806	1.0838	3.6541	3.6223	2.4303	1.4965	2.6257	2.9921	4.6903
H2	1.0838		1.7623	1.7585	4.0689	4.2047	3.1357	2.1296	2.9421	3.0736	5.0462
H3	1.0806	1.7623		1.7623	4.2997	3.9325	2.5331	2.1232	3.4848	4.0063	5.3626
H4	1.0838	1.7585	1.7623		4.0688	4.2050	3.1360	2.1296	2.9417	3.0728	5.0460
C5	3.6541	4.0689	4.2997	4.0688		1.3590	2.2669	2.1978	1.3366	2.1662	1.0636
O6	3.6223	4.2047	3.9325	4.2050	1.3590		1.4450	2.1745	2.2129	3.2473	2.0700
N7	2.4303	3.1357	2.5331	3.1360	2.2669	1.4450		1.2923	2.2702	3.2826	3.2577
C8	1.4965	2.1296	2.1232	2.1296	2.1978	2.1745	1.2923		1.4411	2.2449	3.2547
C9	2.6257	2.9421	3.4848	2.9417	1.3366	2.2129	2.2702	1.4411		1.0628	2.2019
H10	2.9921	3.0736	4.0063	3.0728	2.1662	3.2473	3.2826	2.2449	1.0628		2.7238
H11	4.6903	5.0462	5.3626	5.0460	1.0636	2.0700	3.2577	3.2547	2.2019	2.7238

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	121.089	C1	C8	C9	126.714
H2	C1	H3	109.015	H2	C1	H4	108.437
H2	C1	C8	110.221	H3	C1	H4	109.015
H3	C1	C8	109.898	H4	C1	C8	110.219
C5	O6	N7	107.851	C5	C9	C8	104.539
C5	C9	H10	128.701	O6	C5	C9	110.358
O6	C5	H11	116.876	O6	N7	C8	105.056
N7	C8	C9	112.197	C8	C9	H10	126.760
C9	C5	H11	132.766

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

using model chemistry: HF/3-21G

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	CHELPG	ESP
1	C	-0.616	-0.406	-0.657
2	H	0.235	0.118	0.182
3	H	0.255	0.122	0.182
4	H	0.235	0.118	0.182
5	C	0.264	0.315	0.371
6	O	-0.514	-0.236	-0.259
7	N	-0.263	-0.425	-0.425
8	C	0.323	0.662	0.777
9	C	-0.470	-0.601	-0.726
10	H	0.257	0.223	0.266
11	H	0.291	0.110	0.106

	x	y	z	Total
	1.041	3.699	0.000	3.842
CHELPG	0.981	3.627	0.000	3.757
AIM
ESP	0.992	3.642	0.000	3.775

	x	y	z
x	8.134	0.096	0.000
y	0.096	6.277	0.000
z	0.000	0.000	3.048

<r²>	137.538
(<r²>)^1/2	11.728

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

using model chemistry: HF/3-21G

States and conformations

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