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	hartrees
Energy at 0K	-285.023113
Energy at 298.15K	-285.029403
Nuclear repulsion energy	221.712269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3226	3173	0.90
2	A	3204	3151	0.48
3	A	3094	3043	5.32
4	A	3057	3006	11.01
5	A	2994	2945	15.03
6	A	1575	1549	22.20
7	A	1475	1451	10.54
8	A	1464	1439	8.35
9	A	1452	1428	14.15
10	A	1417	1393	28.58
11	A	1383	1360	0.61
12	A	1263	1242	1.03
13	A	1125	1106	14.59
14	A	1058	1040	9.96
15	A	1038	1021	3.68
16	A	1008	991	1.88
17	A	958	942	1.21
18	A	912	897	1.24
19	A	865	851	22.87
20	A	810	797	0.08
21	A	753	741	39.35
22	A	647	637	4.55
23	A	641	630	0.34
24	A	596	586	3.34
25	A	326	320	6.22
26	A	263	259	4.84
27	A	127	124	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-2.138	0.024	0.000
H2	-2.538	0.540	-0.890
H3	-2.509	-1.012	-0.000
H4	-2.538	0.540	0.890
C5	1.492	0.580	-0.000
O6	1.389	-0.770	-0.000
N7	0.024	-1.119	0.000
C8	-0.639	0.032	-0.000
C9	0.251	1.154	0.000
H10	-0.000	2.212	0.000
H11	2.507	0.974	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.1037	1.1006	1.1037	3.6721	3.6150	2.4458	1.4988	2.6429	3.0593	4.7415
H2	1.1037		1.7893	1.7799	4.1271	4.2340	3.1795	2.1576	2.9915	3.1670	5.1416
H3	1.1006	1.7893		1.7893	4.3058	3.9051	2.5354	2.1415	3.5084	4.0855	5.3951
H4	1.1037	1.7799	1.7893		4.1271	4.2340	3.1794	2.1575	2.9915	3.1670	5.1417
C5	3.6721	4.1271	4.3058	4.1271		1.3538	2.2449	2.2003	1.3667	2.2113	1.0893
O6	3.6150	4.2340	3.9051	4.2340	1.3538		1.4084	2.1809	2.2347	3.2897	2.0716
N7	2.4458	3.1795	2.5354	3.1794	2.2449	1.4084		1.3287	2.2838	3.3312	3.2473
C8	1.4988	2.1576	2.1415	2.1575	2.2003	2.1809	1.3287		1.4320	2.2718	3.2845
C9	2.6429	2.9915	3.5084	2.9915	1.3667	2.2347	2.2838	1.4320		1.0880	2.2633
H10	3.0593	3.1670	4.0855	3.1670	2.2113	3.2897	3.3312	2.2718	1.0880		2.7967
H11	4.7415	5.1416	5.3951	5.1417	1.0893	2.0716	3.2473	3.2845	2.2633	2.7967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	119.648	C1	C8	C9	128.766
H2	C1	H3	108.538	H2	C1	H4	107.483
H2	C1	C8	111.092	H3	C1	H4	108.538
H3	C1	C8	110.003	H4	C1	C8	111.091
C5	O6	N7	108.709	C5	C9	C8	103.634
C5	C9	H10	128.174	O6	C5	C9	110.455
O6	C5	H11	115.551	O6	N7	C8	105.615
N7	C8	C9	111.586	C8	C9	H10	128.192
C9	C5	H11	133.994

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

using model chemistry: PBEPBEultrafine/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	-0.570
2	H	0.184
3	H	0.197
4	H	0.184
5	C	0.120
6	O	-0.286
7	N	-0.213
8	C	0.309
9	C	-0.258
10	H	0.154
11	H	0.178

	x	y	z	Total
	-0.504	2.791	-0.000	2.836
CHELPG
AIM
ESP

	x	y	z
x	9.483	0.183	-0.000
y	0.183	7.380	0.000
z	-0.000	0.000	3.938

<r²>	138.013
(<r²>)^1/2	11.748

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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