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	hartrees
Energy at 0K	-281.614579
Energy at 298.15K	-281.620400
Nuclear repulsion energy	214.471915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3415	3159	11.54
2	A	3377	3125	0.00
3	A	3370	3118	14.36
4	A	3347	3097	0.39
5	A	3203	2963	0.51
6	A	1629	1507	6.03
7	A	1616	1495	5.42
8	A	1573	1456	11.65
9	A	1512	1399	0.18
10	A	1481	1370	21.75
11	A	1372	1269	4.56
12	A	1295	1198	1.02
13	A	1126	1042	3.60
14	A	1105	1022	4.17
15	A	1069	989	1.46
16	A	1041	963	6.65
17	A	976	903	2.23
18	A	968	896	1.48
19	A	872	807	1.75
20	A	840	778	0.78
21	A	751	695	22.81
22	A	633	586	3.30
23	A	610	564	0.59
24	A	548	507	0.01
25	A	313	289	2.83
26	A	254	235	2.91
27	A	110	102	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	2.202	0.022	0.000
H2	2.597	0.541	0.900
H3	2.571	-1.023	-0.000
H4	2.597	0.542	-0.899
C5	-1.515	0.637	-0.000
O6	-1.468	-0.785	0.000
N7	-0.033	-1.184	-0.000
C8	0.662	0.030	0.000
C9	-0.235	1.174	0.000
H10	0.046	2.238	0.000
H11	-2.524	1.091	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.1111	1.1085	1.1111	3.7675	3.7579	2.5406	1.5408	2.6954	3.0923	4.8454
H2	1.1111		1.8049	1.7990	4.2099	4.3692	3.2720	2.1945	3.0377	3.1935	5.2281
H3	1.1085	1.8049		1.8049	4.4103	4.0461	2.6097	2.1809	3.5637	4.1250	5.5161
H4	1.1111	1.7990	1.8049		4.2098	4.3694	3.2722	2.1945	3.0373	3.1929	5.2279
C5	3.7675	4.2099	4.4103	4.2098		1.4229	2.3477	2.2592	1.3882	2.2360	1.1064
O6	3.7579	4.3692	4.0461	4.3694	1.4229		1.4889	2.2802	2.3150	3.3812	2.1527
N7	2.5406	3.2720	2.6097	3.2722	2.3477	1.4889		1.3994	2.3670	3.4237	3.3731
C8	1.5408	2.1945	2.1809	2.1945	2.2592	2.2802	1.3994		1.4530	2.2924	3.3573
C9	2.6954	3.0377	3.5637	3.0373	1.3882	2.3150	2.3670	1.4530		1.1007	2.2907
H10	3.0923	3.1935	4.1250	3.1929	2.2360	3.3812	3.4237	2.2924	1.1007		2.8142
H11	4.8454	5.2281	5.5161	5.2279	1.1064	2.1527	3.3731	3.3573	2.2907	2.8142

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	119.477	C1	C8	C9	128.380
H2	C1	H3	108.819	H2	C1	H4	108.110
H2	C1	C8	110.650	H3	C1	H4	108.820
H3	C1	C8	109.741	H4	C1	C8	110.649
C5	O6	N7	107.441	C5	C9	C8	105.319
C5	C9	H10	127.517	O6	C5	C9	110.873
O6	C5	H11	116.097	O6	N7	C8	104.223
N7	C8	C9	112.144	C8	C9	H10	127.165
C9	C5	H11	133.030

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

using model chemistry: BLYP/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	-0.218
2	H	0.088
3	H	0.095
4	H	0.088
5	C	-0.002
6	O	-0.048
7	N	-0.124
8	C	0.048
9	C	-0.120
10	H	0.091
11	H	0.102

	x	y	z	Total
	0.309	2.178	0.000	2.200
CHELPG
AIM
ESP

	x	y	z
x	6.417	-0.222	0.000
y	-0.222	4.672	0.000
z	0.000	0.000	1.641

<r²>	144.201
(<r²>)^1/2	12.008

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

using model chemistry: BLYP/STO-3G

States and conformations

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