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	hartrees
Energy at 0K	-285.180789
Energy at 298.15K	-285.186989
Nuclear repulsion energy	217.450144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3238	3214	0.70
2	A	3212	3188	1.03
3	A	3078	3055	8.38
4	A	3035	3012	17.10
5	A	2978	2956	17.03
6	A	1538	1526	17.81
7	A	1493	1482	10.05
8	A	1489	1478	12.17
9	A	1423	1413	4.41
10	A	1404	1393	18.38
11	A	1369	1359	15.78
12	A	1254	1245	0.79
13	A	1109	1100	8.18
14	A	1066	1057	4.25
15	A	1020	1012	6.66
16	A	997	989	10.74
17	A	957	950	1.99
18	A	876	869	2.33
19	A	847	840	0.01
20	A	767	761	45.87
21	A	713	708	6.40
22	A	635	630	0.29
23	A	605	601	12.27
24	A	556	551	4.07
25	A	327	325	6.71
26	A	259	257	4.12
27	A	126	125	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-2.162	0.037	-0.000
H2	-2.552	0.560	-0.891
H3	-2.553	-0.991	-0.001
H4	-2.552	0.558	0.892
C5	1.509	0.615	-0.000
O6	1.452	-0.776	0.000
N7	-0.010	-1.160	-0.000
C8	-0.655	0.022	0.000
C9	0.247	1.152	0.000
H10	-0.028	2.202	0.000
H11	2.506	1.044	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.1037	1.0999	1.1037	3.7170	3.7048	2.4631	1.5078	2.6544	3.0396	4.7757
H2	1.1037		1.7882	1.7823	4.1579	4.3137	3.1957	2.1637	2.9955	3.1392	5.1580
H3	1.0999	1.7882		1.7881	4.3679	4.0105	2.5482	2.1512	3.5254	4.0702	5.4526
H4	1.1037	1.7823	1.7881		4.1582	4.3134	3.1951	2.1637	2.9963	3.1406	5.1585
C5	3.7170	4.1579	4.3679	4.1582		1.3918	2.3366	2.2439	1.3725	2.2100	1.0851
O6	3.7048	4.3137	4.0105	4.3134	1.3918		1.5119	2.2527	2.2739	3.3255	2.1033
N7	2.4631	3.1957	2.5482	3.1951	2.3366	1.5119		1.3463	2.3266	3.3623	3.3453
C8	1.5078	2.1637	2.1512	2.1637	2.2439	2.2527	1.3463		1.4457	2.2684	3.3219
C9	2.6544	2.9955	3.5254	2.9963	1.3725	2.2739	2.3266	1.4457		1.0852	2.2619
H10	3.0396	3.1392	4.0702	3.1406	2.2100	3.3255	3.3623	2.2684	1.0852		2.7861
H11	4.7757	5.1580	5.4526	5.1585	1.0851	2.1033	3.3453	3.3219	2.2619	2.7861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	119.199	C1	C8	C9	127.969
H2	C1	H3	108.486	H2	C1	H4	107.693
H2	C1	C8	110.948	H3	C1	H4	108.483
H3	C1	C8	110.187	H4	C1	C8	110.951
C5	O6	N7	107.093	C5	C9	C8	105.511
C5	C9	H10	127.726	O6	C5	C9	110.689
O6	C5	H11	115.693	O6	N7	C8	103.874
N7	C8	C9	112.832	C8	C9	H10	126.762
C9	C5	H11	133.618

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

using model chemistry: BLYP/6-31G

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	-0.417
2	H	0.151
3	H	0.161
4	H	0.151
5	C	0.129
6	O	-0.349
7	N	-0.171
8	C	0.171
9	C	-0.106
10	H	0.123
11	H	0.159

	x	y	z	Total
	-0.997	3.351	0.000	3.496
CHELPG
AIM
ESP

<r²>	142.374
(<r²>)^1/2	11.932

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

using model chemistry: BLYP/6-31G

States and conformations

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