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	hartrees
Energy at 0K	-244.613285
Energy at 298.15K
HF Energy	-244.613285
Nuclear repulsion energy	164.745195

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'	3446	3121	0.54	96.43	0.11	0.19
2	A'	3418	3095	0.76	44.06	0.65	0.79
3	A'	3399	3078	4.65	85.16	0.40	0.57
4	A'	1788	1619	17.43	1.43	0.75	0.86
5	A'	1624	1471	46.43	36.56	0.21	0.34
6	A'	1531	1386	21.20	2.42	0.74	0.85
7	A'	1377	1247	9.97	10.88	0.32	0.49
8	A'	1274	1153	21.43	4.00	0.29	0.45
9	A'	1216	1101	12.70	11.83	0.30	0.46
10	A'	1107	1003	2.65	2.04	0.19	0.32
11	A'	1045	947	55.20	4.55	0.12	0.22
12	A'	1007	912	9.10	3.20	0.75	0.85
13	A'	997	903	1.57	1.77	0.61	0.76
14	A"	1047	948	2.78	2.02	0.75	0.86
15	A"	1032	934	0.05	0.44	0.75	0.86
16	A"	874	791	48.35	0.64	0.75	0.86
17	A"	705	639	3.59	0.28	0.75	0.86
18	A"	649	587	18.02	1.54	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.116	0.369
C2	0.594	-0.960
C3	0.000	1.106
N4	-0.685	-0.964
O5	-1.069	0.337
H6	2.133	0.692
H7	1.124	-1.891
H8	-0.175	2.161

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4277	1.3376	2.2403	2.1849	1.0672	2.2596	2.2092
C2	1.4277		2.1498	1.2789	2.1085	2.2578	1.0713	3.2147
C3	1.3376	2.1498		2.1800	1.3167	2.1732	3.2008	1.0696
N4	2.2403	1.2789	2.1800		1.3557	3.2683	2.0331	3.1660
O5	2.1849	2.1085	1.3167	1.3557		3.2215	3.1259	2.0314
H6	1.0672	2.2578	2.1732	3.2683	3.2215		2.7724	2.7368
H7	2.2596	1.0713	3.2008	2.0331	3.1259	2.7724		4.2554
H8	2.2092	3.2147	1.0696	3.1660	2.0314	2.7368	4.2554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.607	C1	C2	H7	128.870
C1	C3	O5	110.803	C1	C3	H8	132.884
C2	C1	C3	101.997	C2	C1	H6	129.056
C2	N4	O5	106.283	C3	C1	H6	128.947
C3	O5	N4	109.310	N4	C2	H7	119.524
O5	C3	H8	116.314

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: HF/6-31G(2df,p)

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	-0.325
2	C	-0.005
3	C	0.153
4	N	-0.030
5	O	-0.342
6	H	0.177
7	H	0.179
8	H	0.192

	x	y	z	Total
	2.732	1.526	0.000	3.130
CHELPG
AIM
ESP

	x	y	z
x	5.922	-0.326	0.000
y	-0.326	6.271	0.000
z	0.000	0.000	2.887

<r²>	74.843
(<r²>)^1/2	8.651

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)