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	hartrees
Energy at 0K	-245.902326
Energy at 298.15K
HF Energy	-245.902326
Nuclear repulsion energy	159.598961

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'	3373	3373	0.01	121.41	0.10	0.18
2	A'	3346	3346	0.47	33.90	0.70	0.82
3	A'	3329	3329	0.68	75.77	0.45	0.62
4	A'	1600	1600	10.28	3.68	0.25	0.40
5	A'	1464	1464	30.40	38.17	0.32	0.49
6	A'	1395	1395	4.63	5.15	0.22	0.35
7	A'	1252	1252	8.51	10.33	0.32	0.48
8	A'	1161	1161	26.37	8.36	0.36	0.53
9	A'	1099	1099	4.21	10.03	0.11	0.19
10	A'	1056	1056	15.07	2.51	0.75	0.86
11	A'	942	942	7.21	7.83	0.62	0.77
12	A'	919	919	0.20	2.23	0.62	0.77
13	A'	875	875	29.58	8.29	0.22	0.37
14	A"	951	951	0.58	1.74	0.75	0.86
15	A"	905	905	5.70	0.67	0.75	0.86
16	A"	814	814	105.98	0.10	0.75	0.86
17	A"	644	644	7.40	0.21	0.75	0.86
18	A"	602	602	11.74	2.05	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.130	0.380
C2	0.637	-0.969
C3	0.000	1.151
N4	-0.694	-1.022
O5	-1.114	0.345
H6	2.156	0.703
H7	1.195	-1.891
H8	-0.182	2.212

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4358	1.3683	2.3004	2.2444	1.0758	2.2719	2.2537
C2	1.4358		2.2135	1.3319	2.1890	2.2592	1.0785	3.2846
C3	1.3683	2.2135		2.2812	1.3751	2.2021	3.2689	1.0765
N4	2.3004	1.3319	2.2812		1.4300	3.3316	2.0798	3.2745
O5	2.2444	2.1890	1.3751	1.4300		3.2897	3.2148	2.0870
H6	1.0758	2.2592	2.2021	3.3316	3.2897		2.7668	2.7825
H7	2.2719	1.0785	3.2689	2.0798	3.2148	2.7668		4.3285
H8	2.2537	3.2846	1.0765	3.2745	2.0870	2.7825	4.3285

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.381	C1	C2	H7	128.714
C1	C3	O5	109.790	C1	C3	H8	134.044
C2	C1	C3	104.228	C2	C1	H6	127.603
C2	N4	O5	104.793	C3	C1	H6	128.169
C3	O5	N4	108.808	N4	C2	H7	118.905
O5	C3	H8	116.166

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: wB97X-D/LANL2DZ

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	-0.293
2	C	-0.207
3	C	-0.068
4	N	-0.012
5	O	-0.224
6	H	0.261
7	H	0.271
8	H	0.271

	x	y	z	Total
	3.308	1.662	0.000	3.702
CHELPG
AIM
ESP

	x	y	z
x	6.034	-0.272	0.000
y	-0.272	6.559	0.000
z	0.000	0.000	2.506

<r²>	78.756
(<r²>)^1/2	8.874

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: wB97X-D/LANL2DZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)