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	hartrees
Energy at 0K	-283.699314
Energy at 298.15K	-283.706122
Nuclear repulsion energy	226.153150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3432	3118	1.84
2	A	3408	3096	0.13
3	A	3276	2976	12.40
4	A	3235	2939	23.44
5	A	3179	2889	20.05
6	A	1810	1644	41.74
7	A	1646	1496	22.50
8	A	1605	1458	10.77
9	A	1600	1454	7.94
10	A	1572	1428	62.90
11	A	1528	1388	5.06
12	A	1400	1272	6.70
13	A	1266	1150	24.32
14	A	1186	1078	8.48
15	A	1161	1055	2.11
16	A	1127	1024	3.14
17	A	1066	968	50.15
18	A	1047	952	2.26
19	A	1041	946	0.66
20	A	997	906	7.94
21	A	879	799	51.59
22	A	729	662	0.60
23	A	703	638	8.54
24	A	653	593	8.37
25	A	360	327	7.55
26	A	300	273	5.58
27	A	138	126	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-2.120	0.030	0.000
H2	-2.495	0.546	-0.878
H3	-2.497	-0.984	-0.000
H4	-2.495	0.546	0.878
C5	1.473	0.552	0.000
O6	1.349	-0.759	0.000
N7	0.028	-1.083	-0.000
C8	-0.625	0.018	-0.000
C9	0.271	1.139	-0.000
H10	0.036	2.181	-0.000
H11	2.471	0.937	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0852	1.0816	1.0852	3.6309	3.5576	2.4201	1.4953	2.6362	3.0455	4.6801
H2	1.0852		1.7641	1.7559	4.0636	4.1529	3.1294	2.1321	2.9619	3.1377	5.0580
H3	1.0816	1.7641		1.7641	4.2568	3.8524	2.5277	2.1234	3.4886	4.0536	5.3267
H4	1.0852	1.7559	1.7641		4.0636	4.1528	3.1293	2.1320	2.9619	3.1378	5.0579
C5	3.6309	4.0636	4.2568	4.0636		1.3169	2.1818	2.1648	1.3373	2.1725	1.0699
O6	3.5576	4.1529	3.8524	4.1528	1.3169		1.3594	2.1212	2.1824	3.2200	2.0341
N7	2.4201	3.1294	2.5277	3.1293	2.1818	1.3594		1.2807	2.2354	3.2643	3.1699
C8	1.4953	2.1321	2.1234	2.1320	2.1648	2.1212	1.2807		1.4351	2.2616	3.2296
C9	2.6362	2.9619	3.4886	2.9619	1.3373	2.1824	2.2354	1.4351		1.0685	2.2090
H10	3.0455	3.1377	4.0536	3.1378	2.1725	3.2200	3.2643	2.2616	1.0685		2.7347
H11	4.6801	5.0580	5.3267	5.0579	1.0699	2.0341	3.1699	3.2296	2.2090	2.7347

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	121.140	C1	C8	C9	128.193
H2	C1	H3	109.010	H2	C1	H4	108.012
H2	C1	C8	110.415	H3	C1	H4	109.009
H3	C1	C8	109.936	H4	C1	C8	110.413
C5	O6	N7	109.212	C5	C9	C8	102.616
C5	C9	H10	128.779	O6	C5	C9	110.619
O6	C5	H11	116.523	O6	N7	C8	106.886
N7	C8	C9	110.667	C8	C9	H10	128.605
C9	C5	H11	132.858

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
1	C	-0.187
2	H	0.112
3	H	0.127
4	H	0.112
5	C	0.283
6	O	-0.281
7	N	-0.186
8	C	0.190
9	C	-0.410
10	H	0.110
11	H	0.130

	x	y	z	Total
	-0.567	3.211	0.000	3.261
CHELPG
AIM
ESP

	x	y	z
x	8.739	-0.112	0.000
y	-0.112	7.012	0.000
z	0.000	0.000	4.340

<r²>	134.707
(<r²>)^1/2	11.606

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)