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	hartrees
Energy at 0K	-285.271281
Energy at 298.15K	-285.277775
Nuclear repulsion energy	224.044567

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3295	3168	0.45
2	A	3268	3142	0.29
3	A	3160	3038	4.60
4	A	3121	3000	9.53
5	A	3054	2936	13.89
6	A	1628	1565	27.05
7	A	1506	1448	2.32
8	A	1487	1429	21.78
9	A	1476	1419	6.98
10	A	1447	1391	37.01
11	A	1399	1345	0.57
12	A	1299	1249	2.20
13	A	1172	1127	15.07
14	A	1089	1047	8.84
15	A	1060	1019	3.23
16	A	1036	996	3.19
17	A	980	943	7.08
18	A	968	931	6.18
19	A	919	883	16.04
20	A	877	843	0.83
21	A	797	767	37.40
22	A	674	648	0.39
23	A	667	641	4.73
24	A	622	598	3.61
25	A	334	321	6.53
26	A	277	266	4.72
27	A	132	127	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	2.124	0.023	0.000
H2	2.518	0.537	0.883
H3	2.493	-1.005	0.000
H4	2.518	0.537	-0.883
C5	-1.479	0.569	0.000
O6	-1.370	-0.763	0.000
N7	-0.031	-1.102	-0.000
C8	0.633	0.029	0.000
C9	-0.254	1.145	-0.000
H10	-0.011	2.195	-0.000
H11	-2.487	0.958	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0947	1.0915	1.0947	3.6444	3.5808	2.4313	1.4909	2.6294	3.0458	4.7047
H2	1.0947		1.7764	1.7654	4.0933	4.1926	3.1566	2.1419	2.9715	3.1500	5.0989
H3	1.0915	1.7764		1.7764	4.2725	3.8702	2.5264	2.1279	3.4879	4.0629	5.3525
H4	1.0947	1.7654	1.7764		4.0933	4.1925	3.1562	2.1419	2.9713	3.1497	5.0990
C5	3.6444	4.0933	4.2725	4.0933		1.3357	2.2108	2.1802	1.3543	2.1916	1.0800
O6	3.5808	4.1926	3.8702	4.1925	1.3357		1.3806	2.1536	2.2100	3.2551	2.0513
N7	2.4313	3.1566	2.5264	3.1562	2.2108	1.3806		1.3121	2.2582	3.2975	3.2050
C8	1.4909	2.1419	2.1279	2.1419	2.1802	2.1536	1.3121		1.4254	2.2597	3.2552
C9	2.6294	2.9715	3.4879	2.9713	1.3543	2.2100	2.2582	1.4254		1.0780	2.2408
H10	3.0458	3.1500	4.0629	3.1497	2.1916	3.2551	3.2975	2.2597	1.0780		2.7681
H11	4.7047	5.0989	5.3525	5.0990	1.0800	2.0513	3.2050	3.2552	2.2408	2.7681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	120.180	C1	C8	C9	128.729
H2	C1	H3	108.693	H2	C1	H4	107.478
H2	C1	C8	110.944	H3	C1	H4	108.693
H3	C1	C8	110.008	H4	C1	C8	110.942
C5	O6	N7	108.952	C5	C9	C8	103.288
C5	C9	H10	128.226	O6	C5	C9	110.479
O6	C5	H11	115.837	O6	N7	C8	106.190
N7	C8	C9	111.091	C8	C9	H10	128.487
C9	C5	H11	133.684

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.554
2	H	0.162
3	H	0.176
4	H	0.162
5	C	0.083
6	O	-0.184
7	N	-0.188
8	C	0.382
9	C	-0.361
10	H	0.147
11	H	0.173

	x	y	z	Total
	0.462	2.806	0.001	2.844
CHELPG
AIM
ESP

	x	y	z
x	9.432	-0.167	0.003
y	-0.167	7.384	-0.001
z	0.003	-0.001	4.368

<r²>	135.715
(<r²>)^1/2	11.650

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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