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	hartrees
Energy at 0K	-283.778949
Energy at 298.15K	-283.785365
Nuclear repulsion energy	219.617169

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3317	3200	0.32
2	A	3290	3174	0.15
3	A	3150	3039	4.13
4	A	3114	3005	9.56
5	A	3062	2954	9.10
6	A	1586	1531	15.53
7	A	1554	1499	10.59
8	A	1538	1484	13.86
9	A	1466	1414	7.09
10	A	1434	1384	15.42
11	A	1395	1346	24.87
12	A	1288	1243	1.52
13	A	1144	1104	8.23
14	A	1105	1066	6.80
15	A	1053	1016	5.98
16	A	1032	996	9.33
17	A	982	948	2.80
18	A	926	893	0.26
19	A	913	880	1.11
20	A	826	797	13.76
21	A	810	782	53.04
22	A	669	645	0.34
23	A	644	621	6.62
24	A	578	557	5.65
25	A	330	319	6.10
26	A	269	260	5.22
27	A	132	127	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-2.145	0.037	-0.000
H2	-2.520	0.557	-0.888
H3	-2.529	-0.986	-0.000
H4	-2.520	0.557	0.888
C5	1.491	0.612	-0.000
O6	1.436	-0.768	-0.000
N7	-0.001	-1.149	0.000
C8	-0.645	0.012	-0.000
C9	0.242	1.144	0.000
H10	-0.039	2.182	0.000
H11	2.473	1.052	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0955	1.0924	1.0955	3.6811	3.6710	2.4500	1.5008	2.6312	3.0065	4.7287
H2	1.0955		1.7805	1.7768	4.1079	4.2657	3.1689	2.1452	2.9595	3.0959	5.0955
H3	1.0924	1.7805		1.7805	4.3257	3.9715	2.5332	2.1325	3.4948	4.0295	5.4015
H4	1.0955	1.7768	1.7805		4.1079	4.2657	3.1689	2.1452	2.9595	3.0959	5.0955
C5	3.6811	4.1079	4.3257	4.1079		1.3809	2.3076	2.2179	1.3576	2.1917	1.0767
O6	3.6710	4.2657	3.9715	4.2657	1.3809		1.4871	2.2226	2.2545	3.2981	2.0946
N7	2.4500	3.1689	2.5332	3.1689	2.3076	1.4871		1.3274	2.3055	3.3308	3.3114
C8	1.5008	2.1452	2.1325	2.1452	2.2179	2.2226	1.3274		1.4374	2.2526	3.2867
C9	2.6312	2.9595	3.4948	2.9595	1.3576	2.2545	2.3055	1.4374		1.0751	2.2335
H10	3.0065	3.0959	4.0295	3.0959	2.1917	3.2981	3.3308	2.2526	1.0751		2.7543
H11	4.7287	5.0955	5.4015	5.0955	1.0767	2.0946	3.3114	3.2867	2.2335	2.7543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	119.932	C1	C8	C9	127.136
H2	C1	H3	108.937	H2	C1	H4	108.371
H2	C1	C8	110.459	H3	C1	H4	108.937
H3	C1	C8	109.639	H4	C1	C8	110.458
C5	O6	N7	107.083	C5	C9	C8	104.995
C5	C9	H10	128.190	O6	C5	C9	110.824
O6	C5	H11	116.377	O6	N7	C8	104.165
N7	C8	C9	112.933	C8	C9	H10	126.815
C9	C5	H11	132.799

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

using model chemistry: B3LYP/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
1	C	-0.604
2	H	0.220
3	H	0.231
4	H	0.220
5	C	0.161
6	O	-0.360
7	N	-0.252
8	C	0.283
9	C	-0.331
10	H	0.195
11	H	0.238

	x	y	z	Total
	-0.882	3.163	0.000	3.284
CHELPG
AIM
ESP

	x	y	z
x	8.753	0.157	0.000
y	0.157	6.690	0.000
z	0.000	0.000	3.164

<r²>	139.874
(<r²>)^1/2	11.827

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

using model chemistry: B3LYP/3-21G

States and conformations

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