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	hartrees
Energy at 0K	-44.495726
Energy at 298.15K
HF Energy	-44.495726
Nuclear repulsion energy	81.781062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3281	3197	0.39	140.70	0.11	0.20
2	A'	3254	3171	0.08	46.82	0.75	0.86
3	A'	3236	3154	1.74	93.05	0.45	0.62
4	A'	1543	1504	8.46	3.88	0.09	0.16
5	A'	1410	1374	31.14	35.15	0.39	0.56
6	A'	1353	1319	2.51	7.66	0.10	0.18
7	A'	1216	1185	8.56	11.96	0.16	0.28
8	A'	1133	1105	21.35	10.16	0.44	0.61
9	A'	1067	1039	2.66	10.70	0.09	0.17
10	A'	1026	1000	18.72	3.83	0.61	0.76
11	A'	917	894	6.52	6.05	0.64	0.78
12	A'	885	862	0.37	1.46	0.49	0.66
13	A'	800	779	23.39	9.76	0.18	0.31
14	A"	905	882	3.09	2.31	0.75	0.86
15	A"	875	853	7.74	0.10	0.75	0.86
16	A"	793	772	88.72	0.46	0.75	0.86
17	A"	615	599	5.22	0.01	0.75	0.86
18	A"	573	558	7.77	1.16	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.138	0.386
C2	0.647	-0.973
C3	0.000	1.164
N4	-0.695	-1.047
O5	-1.130	0.353
H6	2.167	0.712
H7	1.212	-1.896
H8	-0.185	2.228

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4456	1.3783	2.3269	2.2680	1.0791	2.2836	2.2679
C2	1.4456		2.2328	1.3434	2.2172	2.2697	1.0824	3.3077
C3	1.3783	2.2328		2.3178	1.3903	2.2133	3.2914	1.0803
N4	2.3269	1.3434	2.3178		1.4669	3.3592	2.0872	3.3150
O5	2.2680	2.2172	1.3903	1.4669		3.3159	3.2474	2.0993
H6	1.0791	2.2697	2.2133	3.3592	3.3159		2.7776	2.7981
H7	2.2836	1.0824	3.2914	2.0872	3.2474	2.7776		4.3546
H8	2.2679	3.3077	1.0803	3.3150	2.0993	2.7981	4.3546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	113.034	C1	C2	H7	128.630
C1	C3	O5	110.004	C1	C3	H8	134.206
C2	C1	C3	104.473	C2	C1	H6	127.451
C2	N4	O5	104.089	C3	C1	H6	128.076
C3	O5	N4	108.401	N4	C2	H7	118.336
O5	C3	H8	115.791

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B3LYP/CEP-121G

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	0.025
2	C	-0.361
3	C	-0.172
4	N	0.096
5	O	-0.185
6	H	0.204
7	H	0.192
8	H	0.200

	x	y	z	Total
	3.310	1.595	0.000	3.674
CHELPG
AIM
ESP

	x	y	z
x	6.558	-0.270	0.000
y	-0.270	7.272	0.000
z	0.000	0.000	3.156

<r²>	66.001
(<r²>)^1/2	8.124

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)