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	hartrees
Energy at 0K	-285.269657
Energy at 298.15K	-285.276145
Nuclear repulsion energy	223.482461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3295	3180	0.18
2	A	3271	3157	0.00
3	A	3167	3056	3.97
4	A	3129	3020	8.55
5	A	3055	2948	15.65
6	A	1632	1575	29.13
7	A	1511	1458	1.69
8	A	1485	1433	34.67
9	A	1451	1401	8.08
10	A	1435	1385	24.91
11	A	1384	1336	0.80
12	A	1292	1247	1.86
13	A	1162	1122	18.57
14	A	1077	1040	11.04
15	A	1048	1011	3.53
16	A	1033	997	1.97
17	A	975	941	5.43
18	A	959	925	7.40
19	A	914	882	17.64
20	A	876	846	0.36
21	A	787	759	39.20
22	A	669	645	4.69
23	A	668	645	0.12
24	A	619	597	4.00
25	A	335	324	6.57
26	A	275	265	5.31
27	A	134	129	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.127	0.023	0.000
H2	2.522	0.539	0.889
H3	2.497	-1.010	-0.001
H4	2.522	0.540	-0.888
C5	-1.484	0.569	0.000
O6	-1.370	-0.766	0.000
N7	-0.031	-1.105	-0.000
C8	0.635	0.030	0.000
C9	-0.254	1.149	-0.000
H10	-0.010	2.207	-0.000
H11	-2.499	0.959	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.1010	1.0978	1.1010	3.6515	3.5844	2.4343	1.4917	2.6334	3.0549	4.7192
H2	1.1010		1.7867	1.7766	4.1035	4.2000	3.1635	2.1472	2.9781	3.1595	5.1162
H3	1.0978	1.7867		1.7867	4.2825	3.8744	2.5291	2.1326	3.4969	4.0783	5.3698
H4	1.1010	1.7766	1.7867		4.1033	4.2003	3.1640	2.1471	2.9776	3.1585	5.1160
C5	3.6515	4.1035	4.2825	4.1033		1.3395	2.2166	2.1864	1.3595	2.2032	1.0874
O6	3.5844	4.2000	3.8744	4.2003	1.3395		1.3816	2.1570	2.2157	3.2686	2.0615
N7	2.4343	3.1635	2.5291	3.1640	2.2166	1.3816		1.3154	2.2644	3.3114	3.2175
C8	1.4917	2.1472	2.1326	2.1471	2.1864	2.1570	1.3154		1.4290	2.2702	3.2687
C9	2.6334	2.9781	3.4969	2.9776	1.3595	2.2157	2.2644	1.4290		1.0858	2.2526
H10	3.0549	3.1595	4.0783	3.1585	2.2032	3.2686	3.3114	2.2702	1.0858		2.7838
H11	4.7192	5.1162	5.3698	5.1160	1.0874	2.0615	3.2175	3.2687	2.2526	2.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	120.137	C1	C8	C9	128.736
H2	C1	H3	108.695	H2	C1	H4	107.568
H2	C1	C8	110.921	H3	C1	H4	108.696
H3	C1	C8	109.961	H4	C1	C8	110.921
C5	O6	N7	109.087	C5	C9	C8	103.241
C5	C9	H10	128.233	O6	C5	C9	110.357
O6	C5	H11	115.918	O6	N7	C8	106.188
N7	C8	C9	111.127	C8	C9	H10	128.526
C9	C5	H11	133.725

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.009
2	H	0.066
3	H	0.064
4	H	0.066
5	C	0.203
6	O	-0.145
7	N	-0.141
8	C	0.023
9	C	-0.180
10	H	0.008
11	H	0.044

	x	y	z	Total
	0.486	2.769	0.000	2.812
CHELPG
AIM
ESP

<r²>	136.455
(<r²>)^1/2	11.681

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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