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	hartrees
Energy at 0K	-283.684863
Energy at 298.15K	-283.691322
HF Energy	-283.684863
Nuclear repulsion energy	220.765311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3355	3180	1.00
2	A	3328	3154	0.37
3	A	3192	3026	2.20
4	A	3165	2999	6.39
5	A	3098	2937	6.55
6	A	1617	1533	20.63
7	A	1556	1474	13.58
8	A	1547	1467	14.01
9	A	1477	1400	4.67
10	A	1469	1393	20.21
11	A	1427	1352	33.84
12	A	1308	1240	1.59
13	A	1160	1099	11.11
14	A	1116	1058	9.34
15	A	1070	1014	13.74
16	A	1060	1005	1.32
17	A	997	945	2.80
18	A	960	909	0.36
19	A	937	888	0.81
20	A	874	828	17.40
21	A	828	785	60.91
22	A	681	646	0.12
23	A	660	625	5.76
24	A	592	561	7.00
25	A	335	318	6.65
26	A	274	260	6.20
27	A	114	108	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	2.137	0.041	-0.000
H2	2.515	0.558	0.888
H3	2.513	-0.984	-0.000
H4	2.515	0.558	-0.888
C5	-1.499	0.596	-0.000
O6	-1.397	-0.769	-0.000
N7	-0.008	-1.136	0.000
C8	0.644	0.021	-0.000
C9	-0.254	1.139	0.000
H10	0.006	2.180	0.000
H11	-2.490	1.011	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0947	1.0919	1.0947	3.6779	3.6256	2.4468	1.4935	2.6315	3.0195	4.7278
H2	1.0947		1.7796	1.7762	4.1105	4.2248	3.1656	2.1393	2.9652	3.1163	5.1030
H3	1.0919	1.7796		1.7796	4.3115	3.9156	2.5254	2.1224	3.4880	4.0370	5.3861
H4	1.0947	1.7762	1.7796		4.1104	4.2247	3.1657	2.1394	2.9654	3.1165	5.1029
C5	3.6779	4.1105	4.3115	4.1104		1.3690	2.2851	2.2182	1.3579	2.1853	1.0748
O6	3.6256	4.2248	3.9156	4.2247	1.3690		1.4364	2.1882	2.2245	3.2664	2.0892
N7	2.4468	3.1656	2.5254	3.1657	2.2851	1.4364		1.3281	2.2887	3.3164	3.2818
C8	1.4935	2.1393	2.1224	2.1394	2.2182	2.1882	1.3281		1.4341	2.2514	3.2864
C9	2.6315	2.9652	3.4880	2.9654	1.3579	2.2245	2.2887	1.4341		1.0731	2.2395
H10	3.0195	3.1163	4.0370	3.1165	2.1853	3.2664	3.3164	2.2514	1.0731		2.7567
H11	4.7278	5.1030	5.3861	5.1029	1.0748	2.0892	3.2818	3.2864	2.2395	2.7567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	120.149	C1	C8	C9	128.005
H2	C1	H3	108.951	H2	C1	H4	108.432
H2	C1	C8	110.548	H3	C1	H4	108.951
H3	C1	C8	109.370	H4	C1	C8	110.550
C5	O6	N7	109.061	C5	C9	C8	105.175
C5	C9	H10	127.643	O6	C5	C9	109.323
O6	C5	H11	116.987	O6	N7	C8	104.596
N7	C8	C9	111.846	C8	C9	H10	127.182
C9	C5	H11	133.691

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

using model chemistry: wB97X-D/3-21G*

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	-0.661
2	H	0.241
3	H	0.255
4	H	0.241
5	C	0.147
6	O	-0.378
7	N	-0.250
8	C	0.277
9	C	-0.379
10	H	0.233
11	H	0.273

	x	y	z	Total
	0.880	3.278	0.001	3.394
CHELPG
AIM
ESP

	x	y	z
x	8.497	-0.102	-0.000
y	-0.102	6.559	0.000
z	-0.000	0.000	3.159

<r²>	138.651
(<r²>)^1/2	11.775

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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