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	hartrees
Energy at 0K	-283.671749
Energy at 298.15K	-283.678189
Nuclear repulsion energy	220.092263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3326	3197	0.53
2	A	3299	3171	0.24
3	A	3163	3041	2.52
4	A	3130	3008	7.30
5	A	3067	2948	7.75
6	A	1589	1528	17.91
7	A	1546	1486	12.26
8	A	1533	1473	14.27
9	A	1459	1403	7.29
10	A	1444	1388	21.27
11	A	1403	1349	25.29
12	A	1292	1242	1.36
13	A	1144	1100	9.76
14	A	1101	1058	8.41
15	A	1054	1013	10.75
16	A	1043	1003	4.64
17	A	986	948	1.96
18	A	931	895	0.24
19	A	921	885	0.98
20	A	844	811	14.83
21	A	814	782	59.75
22	A	670	644	0.13
23	A	652	627	5.75
24	A	584	561	6.14
25	A	331	318	6.43
26	A	271	261	6.12
27	A	132	127	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.140	0.035	0.000
H2	2.515	0.553	0.890
H3	2.521	-0.990	-0.002
H4	2.515	0.556	-0.888
C5	-1.488	0.609	0.000
O6	-1.429	-0.767	0.000
N7	-0.002	-1.146	-0.000
C8	0.644	0.014	-0.000
C9	-0.240	1.144	-0.000
H10	0.038	2.183	-0.000
H11	-2.473	1.045	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0962	1.0933	1.0962	3.6729	3.6577	2.4460	1.4959	2.6256	3.0050	4.7221
H2	1.0962		1.7819	1.7788	4.1014	4.2534	3.1649	2.1412	2.9554	3.0961	5.0909
H3	1.0933	1.7819		1.7819	4.3158	3.9560	2.5278	2.1284	3.4892	4.0285	5.3925
H4	1.0962	1.7788	1.7819		4.1012	4.2541	3.1660	2.1412	2.9543	3.0939	5.0905
C5	3.6729	4.1014	4.3158	4.1012		1.3774	2.2995	2.2134	1.3577	2.1927	1.0773
O6	3.6577	4.2534	3.9560	4.2541	1.3774		1.4762	2.2153	2.2506	3.2950	2.0918
N7	2.4460	3.1649	2.5278	3.1660	2.2995	1.4762		1.3280	2.3022	3.3294	3.3026
C8	1.4959	2.1412	2.1284	2.1412	2.2134	2.2153	1.3280		1.4346	2.2519	3.2832
C9	2.6256	2.9554	3.4892	2.9543	1.3577	2.2506	2.3022	1.4346		1.0759	2.2350
H10	3.0050	3.0961	4.0285	3.0939	2.1927	3.2950	3.3294	2.2519	1.0759		2.7570
H11	4.7221	5.0909	5.3925	5.0905	1.0773	2.0918	3.3026	3.2832	2.2350	2.7570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	119.920	C1	C8	C9	127.247
H2	C1	H3	108.942	H2	C1	H4	108.450
H2	C1	C8	110.435	H3	C1	H4	108.945
H3	C1	C8	109.594	H4	C1	C8	110.437
C5	O6	N7	107.331	C5	C9	C8	104.846
C5	C9	H10	128.206	O6	C5	C9	110.743
O6	C5	H11	116.362	O6	N7	C8	104.247
N7	C8	C9	112.833	C8	C9	H10	126.948
C9	C5	H11	132.895

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

using model chemistry: B3PW91/3-21G

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	-0.666
2	H	0.242
3	H	0.255
4	H	0.242
5	C	0.139
6	O	-0.362
7	N	-0.252
8	C	0.271
9	C	-0.362
10	H	0.226
11	H	0.266

	x	y	z	Total
	0.878	3.210	0.001	3.328
CHELPG
AIM
ESP

<r²>	139.246
(<r²>)^1/2	11.800

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

using model chemistry: B3PW91/3-21G

States and conformations

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