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	hartrees
Energy at 0K	-282.636465
Energy at 298.15K	-282.642857
HF Energy	-282.030335
Nuclear repulsion energy	217.913225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3323	3172	0.33
2	A	3297	3147	0.09
3	A	3177	3032	4.40
4	A	3162	3018	10.31
5	A	3094	2953	9.82
6	A	1598	1525	9.16
7	A	1589	1517	8.87
8	A	1534	1464	12.96
9	A	1496	1428	5.13
10	A	1427	1362	18.80
11	A	1352	1290	12.67
12	A	1295	1237	1.64
13	A	1154	1102	9.97
14	A	1132	1081	2.88
15	A	1050	1002	11.84
16	A	1014	968	5.18
17	A	973	928	1.88
18	A	917	876	0.35
19	A	857	818	0.33
20	A	850	811	9.71
21	A	775	740	57.37
22	A	657	627	0.28
23	A	637	608	5.67
24	A	584	558	5.14
25	A	336	321	5.18
26	A	264	252	4.91
27	A	134	128	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-2.162	0.033	-0.000
H2	-2.543	0.544	-0.890
H3	-2.525	-0.999	-0.000
H4	-2.543	0.543	0.890
C5	1.499	0.625	0.000
O6	1.449	-0.778	-0.000
N7	0.004	-1.157	0.000
C8	-0.652	0.021	-0.000
C9	0.238	1.153	0.000
H10	-0.039	2.195	0.000
H11	2.489	1.054	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0949	1.0939	1.0949	3.7086	3.7002	2.4712	1.5093	2.6480	3.0296	4.7608
H2	1.0949		1.7810	1.7808	4.1398	4.2978	3.1894	2.1540	2.9826	3.1285	5.1348
H3	1.0939	1.7810		1.7810	4.3395	3.9794	2.5338	2.1319	3.5017	4.0471	5.4171
H4	1.0949	1.7808	1.7810		4.1399	4.2978	3.1893	2.1540	2.9827	3.1287	5.1349
C5	3.7086	4.1398	4.3395	4.1399		1.4047	2.3267	2.2351	1.3673	2.1980	1.0778
O6	3.7002	4.2978	3.9794	4.2978	1.4047		1.4933	2.2477	2.2794	3.3249	2.1066
N7	2.4712	3.1894	2.5338	3.1893	2.3267	1.4933		1.3485	2.3219	3.3526	3.3257
C8	1.5093	2.1540	2.1319	2.1540	2.2351	2.2477	1.3485		1.4403	2.2592	3.3064
C9	2.6480	2.9826	3.5017	2.9827	1.3673	2.2794	2.3219	1.4403		1.0784	2.2528
H10	3.0296	3.1285	4.0471	3.1287	2.1980	3.3249	3.3526	2.2592	1.0784		2.7735
H11	4.7608	5.1348	5.4171	5.1349	1.0778	2.1066	3.3257	3.3064	2.2528	2.7735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	119.605	C1	C8	C9	127.706
H2	C1	H3	108.921	H2	C1	H4	108.830
H2	C1	C8	110.608	H3	C1	H4	108.919
H3	C1	C8	108.918	H4	C1	C8	110.608
C5	O6	N7	106.770	C5	C9	C8	105.484
C5	C9	H10	127.585	O6	C5	C9	110.619
O6	C5	H11	115.486	O6	N7	C8	104.438
N7	C8	C9	112.689	C8	C9	H10	126.931
C9	C5	H11	133.895

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

using model chemistry: MP2/3-21G

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	ESP
1	C	-0.579	-0.560
2	H	0.211	0.156
3	H	0.225	0.157
4	H	0.211	0.156
5	C	0.118	0.218
6	O	-0.323	-0.151
7	N	-0.201	-0.346
8	C	0.217	0.617
9	C	-0.338	-0.599
10	H	0.215	0.243
11	H	0.244	0.110

	x	y	z	Total
	-0.771	3.017	0.000	3.114
CHELPG
AIM
ESP	-0.742	2.979	0.000	3.070

	x	y	z
x	8.494	0.147	0.000
y	0.147	6.615	0.000
z	0.000	0.000	3.116

<r²>	142.068
(<r²>)^1/2	11.919

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

using model chemistry: MP2/3-21G

States and conformations

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