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	hartrees
Energy at 0K	-285.276158
Energy at 298.15K	-285.282442
HF Energy	-285.276158
Nuclear repulsion energy	222.226121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3226	3180	0.84
2	A	3203	3157	0.28
3	A	3088	3044	8.37
4	A	3048	3004	13.92
5	A	2992	2948	18.95
6	A	1564	1541	25.91
7	A	1467	1446	11.51
8	A	1457	1436	9.13
9	A	1439	1418	10.51
10	A	1403	1382	32.22
11	A	1380	1360	4.31
12	A	1265	1247	1.60
13	A	1110	1094	17.69
14	A	1052	1037	15.01
15	A	1040	1025	1.12
16	A	1011	997	1.73
17	A	960	946	0.97
18	A	910	897	0.71
19	A	825	813	0.19
20	A	816	804	21.92
21	A	750	739	48.15
22	A	646	637	6.10
23	A	633	624	0.33
24	A	590	581	3.36
25	A	331	327	6.78
26	A	257	254	4.98
27	A	110	108	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	2.134	0.026	0.000
H2	2.520	0.545	0.885
H3	2.513	-0.999	0.000
H4	2.520	0.545	-0.885
C5	-1.486	0.584	0.000
O6	-1.394	-0.764	0.000
N7	-0.021	-1.119	-0.000
C8	0.639	0.023	0.000
C9	-0.248	1.145	-0.000
H10	0.008	2.195	-0.000
H11	-2.490	0.988	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0962	1.0928	1.0962	3.6629	3.6158	2.4405	1.4950	2.6314	3.0370	4.7227
H2	1.0962		1.7795	1.7704	4.1029	4.2213	3.1639	2.1434	2.9671	3.1331	5.1065
H3	1.0928	1.7795		1.7795	4.3011	3.9146	2.5373	2.1346	3.4956	4.0590	5.3829
H4	1.0962	1.7704	1.7795		4.1030	4.2214	3.1637	2.1434	2.9670	3.1328	5.1066
C5	3.6629	4.1029	4.3011	4.1030		1.3512	2.2461	2.1979	1.3599	2.1975	1.0818
O6	3.6158	4.2213	3.9146	4.2214	1.3512		1.4182	2.1804	2.2274	3.2748	2.0662
N7	2.4405	3.1639	2.5373	3.1637	2.2461	1.4182		1.3189	2.2754	3.3140	3.2451
C8	1.4950	2.1434	2.1346	2.1434	2.1979	2.1804	1.3189		1.4303	2.2618	3.2741
C9	2.6314	2.9671	3.4956	2.9670	1.3599	2.2274	2.2754	1.4303		1.0805	2.2477
H10	3.0370	3.1331	4.0590	3.1328	2.1975	3.2748	3.3140	2.2618	1.0805		2.7744
H11	4.7227	5.1065	5.3829	5.1066	1.0818	2.0662	3.2451	3.2741	2.2477	2.7744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	120.162	C1	C8	C9	128.184
H2	C1	H3	108.765	H2	C1	H4	107.700
H2	C1	C8	110.679	H3	C1	H4	108.764
H3	C1	C8	110.185	H4	C1	C8	110.676
C5	O6	N7	108.373	C5	C9	C8	103.921
C5	C9	H10	128.079	O6	C5	C9	110.490
O6	C5	H11	115.819	O6	N7	C8	105.562
N7	C8	C9	111.653	C8	C9	H10	128.000
C9	C5	H11	133.691

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

using model chemistry: B97D3/TZVP

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	-0.402
2	H	0.130
3	H	0.145
4	H	0.130
5	C	-0.068
6	O	-0.070
7	N	-0.013
8	C	-0.038
9	C	-0.053
10	H	0.123
11	H	0.115

	x	y	z	Total
	0.633	2.981	0.001	3.048
CHELPG
AIM
ESP

	x	y	z
x	10.261	-0.159	-0.000
y	-0.159	8.297	0.000
z	-0.000	0.000	5.377

<r²>	137.890
(<r²>)^1/2	11.743

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

using model chemistry: B97D3/TZVP

States and conformations

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