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	hartrees
Energy at 0K	-245.952725
Energy at 298.15K
HF Energy	-245.952725
Nuclear repulsion energy	163.229276

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'	3332	3173	0.52	95.48	0.13	0.23
2	A'	3294	3137	0.12	58.36	0.49	0.66
3	A'	3282	3125	0.93	93.53	0.37	0.54
4	A'	1646	1568	9.46	0.93	0.19	0.33
5	A'	1502	1430	31.09	30.61	0.24	0.39
6	A'	1426	1358	11.58	1.61	0.55	0.71
7	A'	1273	1213	9.80	11.22	0.25	0.40
8	A'	1197	1140	12.90	3.01	0.49	0.66
9	A'	1148	1094	9.86	10.35	0.18	0.30
10	A'	1053	1003	1.96	4.58	0.56	0.72
11	A'	990	943	38.43	4.24	0.11	0.19
12	A'	939	894	4.95	1.39	0.74	0.85
13	A'	932	887	4.02	2.95	0.75	0.86
14	A"	938	894	4.32	1.69	0.75	0.86
15	A"	910	866	0.03	0.59	0.75	0.86
16	A"	806	768	47.32	1.07	0.75	0.86
17	A"	668	636	1.45	0.49	0.75	0.86
18	A"	622	592	13.88	0.96	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.125	0.366
C2	0.609	-0.959
C3	0.000	1.117
N4	-0.695	-0.974
O5	-1.081	0.338
H6	2.149	0.694
H7	1.143	-1.898
H8	-0.187	2.179

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4222	1.3527	2.2593	2.2058	1.0752	2.2635	2.2380
C2	1.4222		2.1638	1.3033	2.1299	2.2594	1.0796	3.2376
C3	1.3527	2.1638		2.2030	1.3324	2.1903	3.2240	1.0782
N4	2.2593	1.3033	2.2030		1.3670	3.2963	2.0565	3.1931
O5	2.2058	2.1299	1.3324	1.3670		3.2492	3.1528	2.0466
H6	1.0752	2.2594	2.1903	3.2963	3.2492		2.7798	2.7682
H7	2.2635	1.0796	3.2240	2.0565	3.1528	2.7798		4.2879
H8	2.2380	3.2376	1.0782	3.1931	2.0466	2.7682	4.2879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.910	C1	C2	H7	129.074
C1	C3	O5	110.464	C1	C3	H8	133.727
C2	C1	C3	102.453	C2	C1	H6	129.036
C2	N4	O5	105.780	C3	C1	H6	128.511
C3	O5	N4	109.393	N4	C2	H7	119.016
O5	C3	H8	115.809

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: M06-2X/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	-0.291
2	C	0.003
3	C	0.099
4	N	-0.086
5	O	-0.217
6	H	0.155
7	H	0.160
8	H	0.177

	x	y	z	Total
	2.414	1.487	0.000	2.835
CHELPG
AIM
ESP

	x	y	z
x	6.089	-0.245	0.000
y	-0.245	6.722	0.000
z	0.000	0.000	2.925

<r²>	75.755
(<r²>)^1/2	8.704

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)