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	hartrees
Energy at 0K	-285.307748
Energy at 298.15K	-285.314122
Nuclear repulsion energy	219.180196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3328	3199	0.17
2	A	3299	3172	0.31
3	A	3168	3046	10.22
4	A	3131	3010	19.96
5	A	3054	2936	18.20
6	A	1585	1524	28.84
7	A	1511	1453	17.93
8	A	1511	1453	16.63
9	A	1462	1405	19.12
10	A	1447	1391	10.88
11	A	1415	1360	23.88
12	A	1284	1234	1.02
13	A	1135	1091	15.27
14	A	1085	1043	6.92
15	A	1045	1004	18.47
16	A	1030	990	0.90
17	A	981	943	2.11
18	A	916	880	2.57
19	A	908	873	1.66
20	A	837	804	21.95
21	A	813	782	74.61
22	A	664	638	0.03
23	A	650	624	7.25
24	A	583	561	5.32
25	A	331	319	7.82
26	A	270	259	5.81
27	A	121	116	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	2.155	0.033	0.000
H2	2.542	0.549	0.888
H3	2.539	-0.992	-0.002
H4	2.542	0.553	-0.885
C5	-1.508	0.604	-0.000
O6	-1.421	-0.776	0.000
N7	-0.010	-1.143	-0.000
C8	0.653	0.025	-0.000
C9	-0.250	1.153	-0.000
H10	0.017	2.198	-0.000
H11	-2.505	1.017	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0970	1.0939	1.0970	3.7073	3.6661	2.4642	1.5027	2.6528	3.0430	4.7633
H2	1.0970		1.7788	1.7727	4.1462	4.2712	3.1881	2.1523	2.9909	3.1437	5.1459
H3	1.0939	1.7788		1.7789	4.3502	3.9656	2.5540	2.1429	3.5178	4.0662	5.4296
H4	1.0970	1.7727	1.7789		4.1457	4.2723	3.1897	2.1524	2.9894	3.1409	5.1453
C5	3.7073	4.1462	4.3502	4.1457		1.3831	2.3013	2.2367	1.3724	2.2056	1.0795
O6	3.6661	4.2712	3.9656	4.2723	1.3831		1.4572	2.2223	2.2563	3.3033	2.0956
N7	2.4642	3.1881	2.5540	3.1897	2.3013	1.4572		1.3427	2.3082	3.3412	3.3001
C8	1.5027	2.1523	2.1429	2.1524	2.2367	2.2223	1.3427		1.4444	2.2644	3.3100
C9	2.6528	2.9909	3.5178	2.9894	1.3724	2.2563	2.3082	1.4444		1.0789	2.2597
H10	3.0430	3.1437	4.0662	3.1409	2.2056	3.3033	3.3412	2.2644	1.0789		2.7851
H11	4.7633	5.1459	5.4296	5.1453	1.0795	2.0956	3.3001	3.3100	2.2597	2.7851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	119.896	C1	C8	C9	128.336
H2	C1	H3	108.564	H2	C1	H4	107.791
H2	C1	C8	110.798	H3	C1	H4	108.567
H3	C1	C8	110.234	H4	C1	C8	110.804
C5	O6	N7	108.205	C5	C9	C8	105.103
C5	C9	H10	127.860	O6	C5	C9	109.934
O6	C5	H11	116.091	O6	N7	C8	104.991
N7	C8	C9	111.768	C8	C9	H10	127.037
C9	C5	H11	133.975

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

using model chemistry: B3LYP/SDD

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	-0.686
2	H	0.222
3	H	0.240
4	H	0.221
5	C	-0.100
6	O	-0.216
7	N	-0.059
8	C	0.225
9	C	-0.377
10	H	0.264
11	H	0.266

	x	y	z	Total
	1.009	3.620	0.000	3.758
CHELPG
AIM
ESP

	x	y	z
x	9.186	-0.062	0.000
y	-0.062	7.340	-0.000
z	0.000	-0.000	4.045

<r²>	140.889
(<r²>)^1/2	11.870

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

using model chemistry: B3LYP/SDD

States and conformations

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