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	hartrees
Energy at 0K	-245.791057
Energy at 298.15K
HF Energy	-245.546275
Nuclear repulsion energy	161.605051

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'	3334	3164	0.06	112.86	0.10	0.18
2	A'	3313	3145	0.01	48.86	0.73	0.85
3	A'	3292	3125	1.64	88.37	0.40	0.57
4	A'	1614	1532	7.48	2.15	0.09	0.16
5	A'	1482	1407	31.81	26.65	0.38	0.55
6	A'	1420	1348	4.75	2.30	0.12	0.22
7	A'	1261	1197	5.53	10.52	0.23	0.38
8	A'	1173	1114	19.47	4.49	0.59	0.74
9	A'	1139	1082	6.32	8.79	0.14	0.25
10	A'	1064	1010	5.80	4.22	0.68	0.81
11	A'	934	886	9.63	4.35	0.55	0.71
12	A'	919	872	1.01	1.63	0.54	0.71
13	A'	884	839	23.88	6.44	0.17	0.29
14	A"	892	847	6.23	2.62	0.75	0.86
15	A"	852	809	0.14	0.16	0.75	0.86
16	A"	783	743	49.27	1.48	0.75	0.86
17	A"	643	611	2.09	0.39	0.75	0.86
18	A"	605	575	14.14	1.14	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.128	0.368
C2	0.621	-0.959
C3	0.000	1.129
N4	-0.694	-0.998
O5	-1.096	0.345
H6	2.155	0.695
H7	1.168	-1.892
H8	-0.186	2.192

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4211	1.3605	2.2777	2.2244	1.0779	2.2610	2.2477
C2	1.4211		2.1787	1.3162	2.1566	2.2562	1.0812	3.2529
C3	1.3605	2.1787		2.2374	1.3478	2.1983	3.2390	1.0791
N4	2.2777	1.3162	2.2374		1.4018	3.3147	2.0656	3.2301
O5	2.2244	2.1566	1.3478	1.4018		3.2702	3.1828	2.0591
H6	1.0779	2.2562	2.1983	3.3147	3.2702		2.7697	2.7786
H7	2.2610	1.0812	3.2390	2.0656	3.1828	2.7697		4.3026
H8	2.2477	3.2529	1.0791	3.2301	2.0591	2.7786	4.3026

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.575	C1	C2	H7	128.756
C1	C3	O5	110.440	C1	C3	H8	133.918
C2	C1	C3	103.099	C2	C1	H6	128.553
C2	N4	O5	104.979	C3	C1	H6	128.348
C3	O5	N4	108.907	N4	C2	H7	118.669
O5	C3	H8	115.642

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B2PLYP/6-31G*

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	-0.256
2	C	0.029
3	C	0.134
4	N	-0.145
5	O	-0.320
6	H	0.179
7	H	0.186
8	H	0.194

	x	y	z	Total
	2.601	1.515	0.000	3.010
CHELPG
AIM
ESP

	x	y	z
x	5.942	-0.244	0.000
y	-0.244	6.581	0.000
z	0.000	0.000	2.410

<r²>	76.994
(<r²>)^1/2	8.775

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)