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	hartrees
Energy at 0K	-283.688688
Energy at 298.15K	-283.694911
Nuclear repulsion energy	217.169420

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3226	3208	0.53
2	A	3199	3182	0.37
3	A	3068	3051	5.83
4	A	3032	3015	12.12
5	A	2984	2968	11.26
6	A	1530	1522	10.12
7	A	1518	1510	9.17
8	A	1489	1480	14.27
9	A	1425	1417	4.22
10	A	1374	1367	24.42
11	A	1327	1319	10.63
12	A	1243	1236	1.46
13	A	1105	1099	6.62
14	A	1070	1064	5.51
15	A	1014	1008	5.90
16	A	979	974	8.80
17	A	947	942	1.86
18	A	872	868	1.49
19	A	861	857	0.37
20	A	766	762	49.66
21	A	758	754	8.22
22	A	638	635	0.51
23	A	613	609	6.87
24	A	553	550	4.21
25	A	318	316	5.44
26	A	256	254	4.97
27	A	131	131	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.165	0.036	0.000
H2	2.542	0.559	0.895
H3	2.548	-0.994	-0.000
H4	2.542	0.560	-0.894
C5	-1.501	0.623	0.000
O6	-1.464	-0.774	-0.000
N7	0.009	-1.166	-0.000
C8	0.652	0.014	-0.000
C9	-0.239	1.153	-0.000
H10	0.045	2.198	-0.000
H11	-2.487	1.074	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.1029	1.0997	1.1029	3.7124	3.7177	2.4689	1.5132	2.6498	3.0270	4.7662
H2	1.1029		1.7927	1.7888	4.1418	4.3158	3.1936	2.1616	2.9810	3.1178	5.1345
H3	1.0997	1.7927		1.7927	4.3605	4.0182	2.5458	2.1483	3.5181	4.0563	5.4439
H4	1.1029	1.7888	1.7927		4.1418	4.3160	3.1938	2.1616	2.9808	3.1174	5.1344
C5	3.7124	4.1418	4.3605	4.1418		1.3974	2.3412	2.2371	1.3693	2.2070	1.0844
O6	3.7177	4.3158	4.0182	4.3160	1.3974		1.5237	2.2574	2.2833	3.3327	2.1125
N7	2.4689	3.1936	2.5458	3.1938	2.3412	1.5237		1.3446	2.3325	3.3643	3.3540
C8	1.5132	2.1616	2.1483	2.1616	2.2371	2.2574	1.3446		1.4452	2.2659	3.3129
C9	2.6498	2.9810	3.5181	2.9808	1.3693	2.2833	2.3325	1.4452		1.0826	2.2501
H10	3.0270	3.1178	4.0563	3.1174	2.2070	3.3327	3.3643	2.2659	1.0826		2.7706
H11	4.7662	5.1345	5.4439	5.1344	1.0844	2.1125	3.3540	3.3129	2.2501	2.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	119.407	C1	C8	C9	127.184
H2	C1	H3	108.959	H2	C1	H4	108.380
H2	C1	C8	110.452	H3	C1	H4	108.960
H3	C1	C8	109.596	H4	C1	C8	110.454
C5	O6	N7	106.465	C5	C9	C8	105.254
C5	C9	H10	127.960	O6	C5	C9	111.232
O6	C5	H11	116.113	O6	N7	C8	103.641
N7	C8	C9	113.409	C8	C9	H10	126.786
C9	C5	H11	132.654

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

using model chemistry: BLYP/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	-0.575
2	H	0.207
3	H	0.216
4	H	0.207
5	C	0.137
6	O	-0.311
7	N	-0.248
8	C	0.271
9	C	-0.287
10	H	0.169
11	H	0.214

	x	y	z	Total
	0.865	2.975	0.000	3.098
CHELPG
AIM
ESP

<r²>	142.358
(<r²>)^1/2	11.931

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

using model chemistry: BLYP/3-21G

States and conformations

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