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	hartrees
Energy at 0K	-285.232499
Energy at 298.15K	-285.238975
HF Energy	-284.874797
Nuclear repulsion energy	223.554911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3297	3164	0.23
2	A	3276	3143	0.00
3	A	3158	3030	5.56
4	A	3124	2997	10.83
5	A	3064	2940	14.73
6	A	1608	1542	26.03
7	A	1507	1446	13.25
8	A	1498	1438	7.18
9	A	1487	1427	9.17
10	A	1443	1384	33.12
11	A	1417	1360	3.40
12	A	1300	1248	1.36
13	A	1156	1109	19.09
14	A	1086	1042	9.28
15	A	1074	1031	1.59
16	A	1036	994	2.44
17	A	982	943	1.44
18	A	932	894	0.36
19	A	892	856	25.27
20	A	886	850	0.41
21	A	791	759	46.76
22	A	667	640	0.24
23	A	661	634	5.77
24	A	615	590	4.08
25	A	336	323	6.33
26	A	274	263	4.98
27	A	123	118	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	2.126	0.024	0.000
H2	2.514	0.536	0.880
H3	2.494	-0.999	0.000
H4	2.514	0.536	-0.880
C5	-1.480	0.576	0.000
O6	-1.382	-0.763	0.000
N7	-0.025	-1.107	-0.000
C8	0.636	0.028	0.000
C9	-0.250	1.143	-0.000
H10	-0.002	2.187	-0.000
H11	-2.479	0.973	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0892	1.0863	1.0892	3.6478	3.5951	2.4304	1.4905	2.6264	3.0343	4.7016
H2	1.0892		1.7687	1.7596	4.0892	4.1994	3.1493	2.1352	2.9632	3.1349	5.0881
H3	1.0863	1.7687		1.7687	4.2739	3.8827	2.5214	2.1226	3.4803	4.0465	5.3489
H4	1.0892	1.7596	1.7687		4.0893	4.1994	3.1492	2.1352	2.9632	3.1349	5.0882
C5	3.6478	4.0892	4.2739	4.0893		1.3424	2.2239	2.1851	1.3538	2.1863	1.0750
O6	3.5951	4.1994	3.8827	4.1994	1.3424		1.3993	2.1668	2.2162	3.2568	2.0531
N7	2.4304	3.1493	2.5214	3.1492	2.2239	1.3993		1.3129	2.2604	3.2937	3.2159
C8	1.4905	2.1352	2.1226	2.1352	2.1851	2.1668	1.3129		1.4238	2.2513	3.2545
C9	2.6264	2.9632	3.4803	2.9632	1.3538	2.2162	2.2604	1.4238		1.0736	2.2351
H10	3.0343	3.1349	4.0465	3.1349	2.1863	3.2568	3.2937	2.2513	1.0736		2.7588
H11	4.7016	5.0881	5.3489	5.0882	1.0750	2.0531	3.2159	3.2545	2.2351	2.7588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	120.076	C1	C8	C9	128.621
H2	C1	H3	108.778	H2	C1	H4	107.760
H2	C1	C8	110.765	H3	C1	H4	108.778
H3	C1	C8	109.929	H4	C1	C8	110.764
C5	O6	N7	108.396	C5	C9	C8	103.723
C5	C9	H10	128.126	O6	C5	C9	110.566
O6	C5	H11	115.830	O6	N7	C8	106.011
N7	C8	C9	111.303	C8	C9	H10	128.151
C9	C5	H11	133.603

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

using model chemistry: B2PLYP/cc-pVTZ

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	-0.293
2	H	0.106
3	H	0.122
4	H	0.106
5	C	0.052
6	O	-0.156
7	N	-0.077
8	C	0.120
9	C	-0.294
10	H	0.154
11	H	0.162

	x	y	z
x	9.956	0.180	0.000
y	0.180	7.912	0.000
z	0.000	0.000	5.073

<r²>	136.647
(<r²>)^1/2	11.690

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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