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	hartrees
Energy at 0K	-280.192268
Energy at 298.15K	-280.198281
Nuclear repulsion energy	218.369298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3509	3142	28.08
2	A	3471	3108	2.74
3	A	3463	3101	31.06
4	A	3442	3082	1.29
5	A	3290	2946	0.72
6	A	1651	1478	15.96
7	A	1615	1446	12.99
8	A	1614	1446	10.00
9	A	1562	1399	22.94
10	A	1506	1348	0.00
11	A	1449	1297	4.63
12	A	1332	1193	2.25
13	A	1179	1056	4.53
14	A	1115	999	8.98
15	A	1098	983	4.56
16	A	1067	956	9.75
17	A	1039	930	0.28
18	A	1008	903	1.55
19	A	908	813	1.68
20	A	883	791	0.53
21	A	778	697	28.94
22	A	667	598	2.39
23	A	641	574	0.28
24	A	590	528	0.06
25	A	317	284	4.01
26	A	267	239	4.03
27	A	119	107	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-2.159	0.019	0.000
H2	-2.555	0.532	-0.893
H3	-2.516	-1.022	-0.000
H4	-2.555	0.532	0.893
C5	1.493	0.619	0.000
O6	1.429	-0.775	-0.000
N7	0.037	-1.158	-0.000
C8	-0.652	0.034	0.000
C9	0.231	1.160	-0.000
H10	-0.044	2.218	-0.000
H11	2.500	1.059	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.1030	1.1007	1.1030	3.7011	3.6753	2.4927	1.5076	2.6488	3.0511	4.7740
H2	1.1030		1.7929	1.7856	4.1460	4.2870	3.2212	2.1602	2.9924	3.1535	5.1602
H3	1.1007	1.7929		1.7929	4.3311	3.9521	2.5567	2.1422	3.5078	4.0751	5.4302
H4	1.1030	1.7856	1.7929		4.1460	4.2869	3.2212	2.1602	2.9925	3.1537	5.1601
C5	3.7011	4.1460	4.3311	4.1460		1.3953	2.2968	2.2229	1.3726	2.2178	1.0993
O6	3.6753	4.2870	3.9521	4.2869	1.3953		1.4432	2.2329	2.2754	3.3357	2.1243
N7	2.4927	3.2212	2.5567	3.2212	2.2968	1.4432		1.3778	2.3260	3.3771	3.3138
C8	1.5076	2.1602	2.1422	2.1602	2.2229	2.2329	1.3778		1.4304	2.2665	3.3143
C9	2.6488	2.9924	3.5078	2.9925	1.3726	2.2754	2.3260	1.4304		1.0934	2.2708
H10	3.0511	3.1535	4.0751	3.1537	2.2178	3.3357	3.3771	2.2665	1.0934		2.7950
H11	4.7740	5.1602	5.4302	5.1601	1.0993	2.1243	3.3138	3.3143	2.2708	2.7950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	119.456	C1	C8	C9	128.710
H2	C1	H3	108.898	H2	C1	H4	108.091
H2	C1	C8	110.729	H3	C1	H4	108.898
H3	C1	C8	109.447	H4	C1	C8	110.730
C5	O6	N7	108.020	C5	C9	C8	104.926
C5	C9	H10	127.782	O6	C5	C9	110.586
O6	C5	H11	116.264	O6	N7	C8	104.635
N7	C8	C9	111.834	C8	C9	H10	127.293
C9	C5	H11	133.150

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

using model chemistry: LSDA/STO-3G

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	-0.283
2	H	0.112
3	H	0.119
4	H	0.112
5	C	-0.030
6	O	-0.035
7	N	-0.128
8	C	0.038
9	C	-0.146
10	H	0.115
11	H	0.126

	x	y	z	Total
	-0.285	2.256	0.000	2.274
CHELPG
AIM
ESP

	x	y	z
x	5.998	0.194	0.000
y	0.194	4.404	0.000
z	0.000	0.000	1.575

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/STO-3G

States and conformations

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