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	hartrees
Energy at 0K	-282.256531
Energy at 298.15K	-282.262913
Nuclear repulsion energy	220.774650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3247	3194	1.93
2	A	3217	3165	1.17
3	A	3095	3045	0.50
4	A	3067	3016	2.66
5	A	2997	2948	3.65
6	A	1556	1531	21.74
7	A	1485	1461	15.06
8	A	1480	1455	14.07
9	A	1441	1417	15.34
10	A	1398	1375	34.68
11	A	1381	1358	10.28
12	A	1263	1242	2.39
13	A	1112	1094	11.77
14	A	1058	1041	10.74
15	A	1038	1021	12.21
16	A	1021	1004	1.29
17	A	969	953	1.48
18	A	918	903	1.03
19	A	883	868	0.11
20	A	832	818	11.10
21	A	775	762	59.82
22	A	657	647	0.02
23	A	657	646	4.37
24	A	591	582	5.38
25	A	322	317	6.76
26	A	267	262	6.83
27	A	141	139	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-2.124	0.032	0.000
H2	-2.513	0.550	-0.895
H3	-2.494	-1.005	0.000
H4	-2.513	0.549	0.895
C5	1.483	0.604	0.000
O6	1.419	-0.767	-0.000
N7	0.003	-1.141	-0.000
C8	-0.644	0.022	0.000
C9	0.236	1.143	-0.000
H10	-0.042	2.191	-0.000
H11	2.479	1.039	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.1043	1.1020	1.1043	3.6519	3.6318	2.4287	1.4798	2.6083	2.9987	4.7115
H2	1.1043		1.7941	1.7895	4.0955	4.2419	3.1602	2.1383	2.9515	3.0982	5.0951
H3	1.1020	1.7941		1.7941	4.2909	3.9208	2.5008	2.1164	3.4745	4.0287	5.3773
H4	1.1043	1.7895	1.7941		4.0954	4.2419	3.1603	2.1383	2.9515	3.0983	5.0951
C5	3.6519	4.0955	4.2909	4.0954		1.3723	2.2887	2.2054	1.3583	2.2015	1.0867
O6	3.6318	4.2419	3.9208	4.2419	1.3723		1.4651	2.2085	2.2462	3.2993	2.0939
N7	2.4287	3.1602	2.5008	3.1603	2.2887	1.4651		1.3305	2.2960	3.3327	3.2994
C8	1.4798	2.1383	2.1164	2.1383	2.2054	2.2085	1.3305		1.4255	2.2514	3.2845
C9	2.6083	2.9515	3.4745	2.9515	1.3583	2.2462	2.2960	1.4255		1.0848	2.2451
H10	2.9987	3.0982	4.0287	3.0983	2.2015	3.2993	3.3327	2.2514	1.0848		2.7722
H11	4.7115	5.0951	5.3773	5.0951	1.0867	2.0939	3.2994	3.2845	2.2451	2.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	119.489	C1	C8	C9	127.721
H2	C1	H3	108.810	H2	C1	H4	108.236
H2	C1	C8	110.845	H3	C1	H4	108.810
H3	C1	C8	109.244	H4	C1	C8	110.845
C5	O6	N7	107.484	C5	C9	C8	104.765
C5	C9	H10	128.262	O6	C5	C9	110.693
O6	C5	H11	116.272	O6	N7	C8	104.267
N7	C8	C9	112.790	C8	C9	H10	126.973
C9	C5	H11	133.035

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

using model chemistry: LSDA/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	-0.688
2	H	0.246
3	H	0.254
4	H	0.246
5	C	0.087
6	O	-0.311
7	N	-0.232
8	C	0.234
9	C	-0.311
10	H	0.215
11	H	0.258

	x	y	z	Total
	-0.782	3.038	0.000	3.137
CHELPG
AIM
ESP

	x	y	z
x	8.895	0.212	0.000
y	0.212	6.756	0.000
z	0.000	0.000	3.237

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G

States and conformations

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