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	hartrees
Energy at 0K	-246.105765
Energy at 298.15K
HF Energy	-246.105765
Nuclear repulsion energy	161.880836

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'	3284	3164	1.05	124.65	0.12	0.22
2	A'	3262	3142	0.70	52.90	0.74	0.85
3	A'	3239	3120	3.45	92.95	0.42	0.59
4	A'	1599	1540	9.10	1.77	0.08	0.14
5	A'	1465	1412	32.08	29.39	0.32	0.48
6	A'	1404	1352	4.37	2.49	0.13	0.24
7	A'	1248	1202	6.22	11.76	0.19	0.32
8	A'	1154	1111	23.70	4.40	0.49	0.66
9	A'	1123	1082	9.04	9.76	0.13	0.23
10	A'	1051	1012	8.13	3.12	0.64	0.78
11	A'	928	894	9.13	4.54	0.65	0.79
12	A'	907	874	0.69	1.08	0.51	0.67
13	A'	869	837	24.94	5.51	0.18	0.31
14	A"	895	863	6.75	1.41	0.75	0.86
15	A"	859	828	0.19	0.07	0.75	0.86
16	A"	784	756	61.90	0.47	0.75	0.86
17	A"	642	618	2.65	0.24	0.75	0.86
18	A"	604	582	13.84	1.00	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.128	0.368
C2	0.618	-0.959
C3	0.000	1.127
N4	-0.693	-0.995
O5	-1.093	0.345
H6	2.155	0.695
H7	1.159	-1.895
H8	-0.190	2.189

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4217	1.3590	2.2748	2.2210	1.0781	2.2637	2.2475
C2	1.4217		2.1752	1.3115	2.1516	2.2581	1.0815	3.2498
C3	1.3590	2.1752		2.2324	1.3436	2.1977	3.2366	1.0790
N4	2.2748	1.3115	2.2324		1.3993	3.3121	2.0592	3.2236
O5	2.2210	2.1516	1.3436	1.3993		3.2669	3.1771	2.0525
H6	1.0781	2.2581	2.1977	3.3121	3.2669		2.7753	2.7804
H7	2.2637	1.0815	3.2366	2.0592	3.1771	2.7753		4.3012
H8	2.2475	3.2498	1.0790	3.2236	2.0525	2.7804	4.3012

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.607	C1	C2	H7	128.954
C1	C3	O5	110.531	C1	C3	H8	134.079
C2	C1	C3	102.908	C2	C1	H6	128.673
C2	N4	O5	105.022	C3	C1	H6	128.419
C3	O5	N4	108.932	N4	C2	H7	118.439
O5	C3	H8	115.390

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: TPSSh/6-311G*

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	-0.421
2	C	0.025
3	C	0.097
4	N	-0.152
5	O	-0.201
6	H	0.202
7	H	0.219
8	H	0.230

	x	y	z	Total
	2.584	1.516	0.000	2.996
CHELPG
AIM
ESP

	x	y	z
x	6.231	-0.213	0.000
y	-0.213	6.907	0.000
z	0.000	0.000	2.959

<r²>	76.885
(<r²>)^1/2	8.768

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: TPSSh/6-311G*

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)