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	hartrees
Energy at 0K	-285.357334
Energy at 298.15K	-285.363767
Nuclear repulsion energy	222.856578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3297	3166	1.13
2	A	3278	3148	0.26
3	A	3153	3028	7.25
4	A	3113	2989	14.57
5	A	3058	2937	16.29
6	A	1630	1566	24.76
7	A	1521	1461	10.49
8	A	1513	1453	7.50
9	A	1494	1435	4.30
10	A	1460	1402	39.64
11	A	1434	1377	4.69
12	A	1304	1252	2.07
13	A	1162	1116	16.17
14	A	1095	1051	9.48
15	A	1078	1036	3.12
16	A	1043	1001	1.89
17	A	986	947	1.89
18	A	939	902	3.38
19	A	902	866	27.07
20	A	865	830	0.33
21	A	788	757	37.05
22	A	664	638	0.73
23	A	660	634	5.65
24	A	610	585	4.12
25	A	336	323	6.43
26	A	273	262	4.30
27	A	130	124	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-2.133	0.026	0.000
H2	-2.526	0.541	-0.884
H3	-2.507	-1.001	-0.000
H4	-2.526	0.541	0.884
C5	1.486	0.576	0.000
O6	1.382	-0.766	0.000
N7	0.025	-1.111	-0.000
C8	-0.635	0.028	0.000
C9	0.255	1.147	-0.000
H10	0.005	2.198	-0.000
H11	2.493	0.969	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0960	1.0927	1.0960	3.6612	3.6030	2.4390	1.4979	2.6382	3.0477	4.7217
H2	1.0960		1.7773	1.7684	4.1090	4.2143	3.1649	2.1495	2.9805	3.1518	5.1148
H3	1.0927	1.7773		1.7773	4.2933	3.8957	2.5340	2.1355	3.4987	4.0670	5.3743
H4	1.0960	1.7684	1.7773		4.1090	4.2143	3.1649	2.1495	2.9806	3.1520	5.1148
C5	3.6612	4.1090	4.2933	4.1090		1.3454	2.2318	2.1914	1.3576	2.1967	1.0810
O6	3.6030	4.2143	3.8957	4.2143	1.3454		1.4002	2.1675	2.2199	3.2675	2.0603
N7	2.4390	3.1649	2.5340	3.1649	2.2318	1.4002		1.3160	2.2695	3.3085	3.2280
C8	1.4979	2.1495	2.1355	2.1495	2.1914	2.1675	1.3160		1.4302	2.2625	3.2673
C9	2.6382	2.9805	3.4987	2.9806	1.3576	2.2199	2.2695	1.4302		1.0800	2.2455
H10	3.0477	3.1518	4.0670	3.1520	2.1967	3.2675	3.3085	2.2625	1.0800		2.7751
H11	4.7217	5.1148	5.3743	5.1148	1.0810	2.0603	3.2280	3.2673	2.2455	2.7751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	120.040	C1	C8	C9	128.563
H2	C1	H3	108.592	H2	C1	H4	107.556
H2	C1	C8	110.976	H3	C1	H4	108.592
H3	C1	C8	110.060	H4	C1	C8	110.977
C5	O6	N7	108.734	C5	C9	C8	103.610
C5	C9	H10	128.266	O6	C5	C9	110.424
O6	C5	H11	115.803	O6	N7	C8	105.835
N7	C8	C9	111.397	C8	C9	H10	128.124
C9	C5	H11	133.773

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

using model chemistry: B3LYP/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	CHELPG	ESP
1	C	-0.523	-0.305	-0.532
2	H	0.170	0.084	0.143
3	H	0.185	0.096	0.149
4	H	0.170	0.084	0.143
5	C	0.150	0.173	0.199
6	O	-0.322	-0.092	-0.104
7	N	-0.218	-0.409	-0.412
8	C	0.325	0.536	0.642
9	C	-0.258	-0.434	-0.538
10	H	0.149	0.171	0.209
11	H	0.173	0.098	0.103

	x	y	z	Total
	-0.533	2.931	0.000	2.979
CHELPG	-0.485	2.878	0.000	2.918
AIM
ESP	-0.518	2.896	0.000	2.942

	x	y	z
x	9.132	0.117	-0.000
y	0.117	7.147	0.001
z	-0.000	0.001	3.864

<r²>	137.073
(<r²>)^1/2	11.708

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

using model chemistry: B3LYP/6-31G*

States and conformations

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