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	hartrees
Energy at 0K	-283.690686
Energy at 298.15K	-283.697481
Nuclear repulsion energy	226.162867

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3450	3121	3.99
2	A	3426	3098	0.65
3	A	3291	2976	15.84
4	A	3249	2939	28.01
5	A	3197	2891	23.56
6	A	1813	1639	41.34
7	A	1651	1493	22.52
8	A	1620	1465	7.39
9	A	1616	1462	7.93
10	A	1580	1429	62.92
11	A	1540	1392	7.51
12	A	1406	1272	6.81
13	A	1268	1147	24.20
14	A	1193	1079	8.07
15	A	1169	1057	1.73
16	A	1132	1024	3.00
17	A	1066	964	49.66
18	A	1051	951	3.31
19	A	1032	933	0.79
20	A	999	903	8.03
21	A	874	790	52.52
22	A	729	659	0.75
23	A	703	636	8.82
24	A	653	591	8.76
25	A	360	325	7.39
26	A	300	271	5.61
27	A	139	126	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-2.120	0.029	0.000
H2	-2.498	0.545	-0.876
H3	-2.500	-0.982	0.000
H4	-2.497	0.544	0.876
C5	1.473	0.552	0.000
O6	1.349	-0.758	0.000
N7	0.029	-1.083	-0.000
C8	-0.625	0.018	-0.000
C9	0.271	1.139	-0.000
H10	0.034	2.181	-0.000
H11	2.472	0.934	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0843	1.0808	1.0843	3.6304	3.5576	2.4201	1.4952	2.6356	3.0446	4.6798
H2	1.0843		1.7605	1.7525	4.0657	4.1551	3.1308	2.1336	2.9638	3.1393	5.0609
H3	1.0808	1.7605		1.7605	4.2585	3.8556	2.5310	2.1251	3.4894	4.0532	5.3281
H4	1.0843	1.7525	1.7605		4.0656	4.1549	3.1308	2.1336	2.9639	3.1394	5.0607
C5	3.6304	4.0657	4.2585	4.0656		1.3165	2.1814	2.1644	1.3374	2.1730	1.0696
O6	3.5576	4.1551	3.8556	4.1549	1.3165		1.3596	2.1213	2.1825	3.2203	2.0310
N7	2.4201	3.1308	2.5310	3.1308	2.1814	1.3596		1.2807	2.2354	3.2644	3.1681
C8	1.4952	2.1336	2.1251	2.1336	2.1644	2.1213	1.2807		1.4349	2.2614	3.2292
C9	2.6356	2.9638	3.4894	2.9639	1.3374	2.1825	2.2354	1.4349		1.0687	2.2103
H10	3.0446	3.1393	4.0532	3.1394	2.1730	3.2203	3.2644	2.2614	1.0687		2.7377
H11	4.6798	5.0609	5.3281	5.0607	1.0696	2.0310	3.1681	3.2292	2.2103	2.7377

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	121.152	C1	C8	C9	128.172
H2	C1	H3	108.805	H2	C1	H4	107.829
H2	C1	C8	110.605	H3	C1	H4	108.804
H3	C1	C8	110.130	H4	C1	C8	110.604
C5	O6	N7	109.197	C5	C9	C8	102.598
C5	C9	H10	128.809	O6	C5	C9	110.650
O6	C5	H11	116.306	O6	N7	C8	106.879
N7	C8	C9	110.676	C8	C9	H10	128.594
C9	C5	H11	133.045

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

using model chemistry: HF/6-311G*

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	-0.667	-0.257	-0.609
2	H	0.231	0.071	0.162
3	H	0.252	0.079	0.163
4	H	0.231	0.071	0.162
5	C	0.160	0.227	0.263
6	O	-0.281	-0.122	-0.136
7	N	-0.189	-0.469	-0.479
8	C	0.323	0.617	0.785
9	C	-0.543	-0.517	-0.682
10	H	0.228	0.193	0.253
11	H	0.254	0.108	0.118

	x	y	z	Total
	-0.543	3.217	0.000	3.263
CHELPG
AIM
ESP	-0.521	3.195	0.001	3.237

	x	y	z
x	8.644	-0.118	0.000
y	-0.118	6.963	0.000
z	0.000	0.000	4.268

<r²>	134.761
(<r²>)^1/2	11.609

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

using model chemistry: HF/6-311G*

States and conformations

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