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	hartrees
Energy at 0K	-285.264017
Energy at 298.15K	-285.270255
HF Energy	-285.264017
Nuclear repulsion energy	220.476114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3208	3182	2.25
2	A	3188	3162	1.13
3	A	3070	3045	8.48
4	A	3027	3003	16.57
5	A	2978	2954	18.42
6	A	1559	1546	20.06
7	A	1480	1468	9.89
8	A	1476	1464	6.65
9	A	1428	1416	11.27
10	A	1406	1394	12.29
11	A	1389	1378	15.84
12	A	1257	1247	1.71
13	A	1110	1101	13.06
14	A	1051	1043	12.00
15	A	1047	1038	2.81
16	A	1007	998	2.15
17	A	954	947	1.36
18	A	892	885	0.56
19	A	812	805	21.38
20	A	809	802	0.08
21	A	755	749	34.03
22	A	636	631	0.89
23	A	633	628	6.14
24	A	584	579	3.03
25	A	325	323	6.04
26	A	261	259	3.99
27	A	123	122	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	2.154	0.022	-0.000
H2	2.548	0.541	0.889
H3	2.533	-1.009	0.000
H4	2.548	0.541	-0.889
C5	-1.496	0.581	-0.000
O6	-1.396	-0.770	0.000
N7	-0.035	-1.115	0.000
C8	0.643	0.021	0.000
C9	-0.253	1.158	0.000
H10	0.003	2.214	0.000
H11	-2.507	0.985	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.1023	1.0991	1.1024	3.6926	3.6365	2.4664	1.5102	2.6611	3.0700	4.7592
H2	1.1023		1.7876	1.7779	4.1411	4.2498	3.1946	2.1651	3.0025	3.1717	5.1518
H3	1.0991	1.7876		1.7876	4.3316	3.9356	2.5697	2.1521	3.5294	4.0969	5.4201
H4	1.1024	1.7779	1.7876		4.1411	4.2497	3.1946	2.1652	3.0027	3.1719	5.1518
C5	3.6926	4.1411	4.3316	4.1411		1.3544	2.2391	2.2119	1.3707	2.2170	1.0884
O6	3.6365	4.2498	3.9356	4.2497	1.3544		1.4040	2.1871	2.2407	3.2950	2.0770
N7	2.4664	3.1946	2.5697	3.1946	2.2391	1.4040		1.3235	2.2836	3.3291	3.2439
C8	1.5102	2.1651	2.1521	2.1652	2.2119	2.1871	1.3235		1.4476	2.2838	3.2947
C9	2.6611	3.0025	3.5294	3.0027	1.3707	2.2407	2.2836	1.4476		1.0865	2.2608
H10	3.0700	3.1717	4.0969	3.1719	2.2170	3.2950	3.3291	2.2838	1.0865		2.7952
H11	4.7592	5.1518	5.4201	5.1518	1.0884	2.0770	3.2439	3.2947	2.2608	2.7952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	120.867	C1	C8	C9	128.224
H2	C1	H3	108.585	H2	C1	H4	107.490
H2	C1	C8	110.977	H3	C1	H4	108.585
H3	C1	C8	110.135	H4	C1	C8	110.979
C5	O6	N7	108.520	C5	C9	C8	103.377
C5	C9	H10	128.544	O6	C5	C9	110.617
O6	C5	H11	116.048	O6	N7	C8	106.578
N7	C8	C9	110.909	C8	C9	H10	128.079
C9	C5	H11	133.335

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	-0.492
2	H	0.156
3	H	0.169
4	H	0.156
5	C	0.146
6	O	-0.295
7	N	-0.226
8	C	0.335
9	C	-0.212
10	H	0.118
11	H	0.146

	x	y	z	Total
	0.568	2.829	-0.000	2.885
CHELPG
AIM
ESP

	x	y	z
x	9.563	-0.187	0.000
y	-0.187	7.410	-0.000
z	0.000	-0.000	3.914

<r²>	139.404
(<r²>)^1/2	11.807

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)