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	hartrees
Energy at 0K	-44.588704
Energy at 298.15K
HF Energy	-44.588704
Nuclear repulsion energy	83.723788

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'	3290	3290	1.79	130.41	0.12	0.21
2	A'	3270	3270	1.81	52.14	0.73	0.85
3	A'	3251	3251	4.70	100.78	0.40	0.57
4	A'	1606	1606	13.16	1.70	0.14	0.25
5	A'	1467	1467	36.21	39.00	0.29	0.45
6	A'	1410	1410	6.25	2.49	0.18	0.31
7	A'	1253	1253	8.32	13.69	0.18	0.30
8	A'	1166	1166	23.50	2.25	0.47	0.64
9	A'	1128	1128	10.35	13.02	0.18	0.31
10	A'	1041	1041	4.04	3.13	0.58	0.73
11	A'	946	946	41.23	5.39	0.17	0.29
12	A'	923	923	4.43	5.36	0.66	0.80
13	A'	913	913	1.91	0.61	0.65	0.79
14	A"	916	916	7.22	1.77	0.75	0.86
15	A"	887	887	0.02	0.21	0.75	0.86
16	A"	792	792	74.09	0.42	0.75	0.86
17	A"	644	644	2.18	0.20	0.75	0.86
18	A"	603	603	14.23	1.18	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.133	0.370
C2	0.616	-0.966
C3	0.000	1.129
N4	-0.697	-0.990
O5	-1.093	0.343
H6	2.163	0.698
H7	1.155	-1.906
H8	-0.186	2.195

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4325	1.3634	2.2798	2.2262	1.0809	2.2766	2.2514
C2	1.4325		2.1839	1.3135	2.1535	2.2716	1.0839	3.2614
C3	1.3634	2.1839		2.2309	1.3465	2.2052	3.2479	1.0822
N4	2.2798	1.3135	2.2309		1.3911	3.3206	2.0666	3.2261
O5	2.2262	2.1535	1.3465	1.3911		3.2753	3.1810	2.0624
H6	1.0809	2.2716	2.2052	3.3206	3.2753		2.7922	2.7850
H7	2.2766	1.0839	3.2479	2.0666	3.1810	2.7922		4.3152
H8	2.2514	3.2614	1.0822	3.2261	2.0624	2.7850	4.3152

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.175	C1	C2	H7	129.043
C1	C3	O5	110.473	C1	C3	H8	133.702
C2	C1	C3	102.699	C2	C1	H6	128.779
C2	N4	O5	105.511	C3	C1	H6	128.522
C3	O5	N4	109.142	N4	C2	H7	118.782
O5	C3	H8	115.825

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: wB97X-D/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	-0.047
2	C	-0.346
3	C	-0.191
4	N	0.037
5	O	-0.136
6	H	0.244
7	H	0.216
8	H	0.223

	x	y	z	Total
	2.658	1.549	0.000	3.077
CHELPG
AIM
ESP

	x	y	z
x	6.495	-0.263	0.000
y	-0.263	7.018	0.000
z	0.000	0.000	3.383

<r²>	63.437
(<r²>)^1/2	7.965

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: wB97X-D/CEP-121G*

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)