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	hartrees
Energy at 0K	-245.969334
Energy at 298.15K
HF Energy	-245.638507
Nuclear repulsion energy	162.298775

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'	3305	3170	0.12	127.29	0.09	0.17
2	A'	3280	3146	0.30	49.41	0.65	0.79
3	A'	3264	3130	0.48	89.90	0.37	0.54
4	A'	1591	1526	9.78	4.54	0.01	0.01
5	A'	1461	1401	31.78	35.92	0.22	0.36
6	A'	1404	1347	4.57	5.04	0.02	0.04
7	A'	1247	1196	5.19	17.41	0.07	0.13
8	A'	1156	1109	22.33	3.76	0.30	0.46
9	A'	1125	1079	7.32	13.89	0.06	0.12
10	A'	1049	1006	6.93	2.34	0.63	0.77
11	A'	935	897	10.17	2.68	0.66	0.80
12	A'	916	879	1.30	0.62	0.51	0.68
13	A'	868	832	22.68	7.21	0.12	0.21
14	A"	926	888	4.73	0.27	0.75	0.86
15	A"	888	852	0.50	0.65	0.75	0.86
16	A"	796	764	64.33	0.15	0.75	0.86
17	A"	649	623	2.40	0.14	0.75	0.86
18	A"	612	587	11.77	0.37	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.122	0.366
C2	0.618	-0.958
C3	0.000	1.125
N4	-0.690	-0.992
O5	-1.092	0.345
H6	2.143	0.693
H7	1.160	-1.887
H8	-0.178	2.184

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4165	1.3546	2.2642	2.2142	1.0722	2.2534	2.2355
C2	1.4165		2.1729	1.3085	2.1506	2.2477	1.0757	3.2418
C3	1.3546	2.1729		2.2266	1.3417	2.1859	3.2280	1.0742
N4	2.2642	1.3085	2.2266		1.3969	3.2962	2.0553	3.2172
O5	2.2142	2.1506	1.3417	1.3969		3.2537	3.1716	2.0532
H6	1.0722	2.2477	2.1859	3.2962	3.2537		2.7614	2.7588
H7	2.2534	1.0757	3.2280	2.0553	3.1716	2.7614		4.2860
H8	2.2355	3.2418	1.0742	3.2172	2.0532	2.7588	4.2860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.317	C1	C2	H7	128.913
C1	C3	O5	110.409	C1	C3	H8	133.639
C2	C1	C3	103.251	C2	C1	H6	128.617
C2	N4	O5	105.254	C3	C1	H6	128.132
C3	O5	N4	108.769	N4	C2	H7	118.770
O5	C3	H8	115.953

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

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	-0.170
2	C	-0.263
3	C	-0.517
4	N	-0.387
5	O	-0.263
6	H	0.413
7	H	0.582
8	H	0.606

	x	y	z	Total
	2.614	1.512	0.000	3.020
CHELPG
AIM
ESP

	x	y	z
x	7.117	-0.085	0.002
y	-0.085	7.785	0.001
z	0.002	0.001	4.529

<r²>	76.931
(<r²>)^1/2	8.771

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)