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	hartrees
Energy at 0K	-246.134699
Energy at 298.15K
HF Energy	-246.134699
Nuclear repulsion energy	162.194541

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'	3274	3274	0.05	129.73	0.10	0.19
2	A'	3250	3250	0.01	57.64	0.66	0.80
3	A'	3228	3228	1.29	93.03	0.37	0.54
4	A'	1591	1591	10.07	3.35	0.01	0.03
5	A'	1458	1458	31.04	35.39	0.21	0.35
6	A'	1401	1401	5.05	3.99	0.04	0.08
7	A'	1247	1247	5.30	17.13	0.08	0.15
8	A'	1154	1154	21.25	4.30	0.30	0.46
9	A'	1122	1122	8.24	13.66	0.06	0.11
10	A'	1047	1047	7.27	2.51	0.59	0.74
11	A'	926	926	10.18	2.69	0.70	0.82
12	A'	907	907	0.98	0.70	0.50	0.67
13	A'	874	874	23.15	5.87	0.14	0.24
14	A"	915	915	6.25	0.22	0.75	0.86
15	A"	875	875	0.07	0.60	0.75	0.86
16	A"	786	786	63.22	0.14	0.75	0.86
17	A"	644	644	2.34	0.15	0.75	0.86
18	A"	606	606	11.81	0.39	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.125	0.366
C2	0.617	-0.959
C3	0.000	1.125
N4	-0.692	-0.992
O5	-1.091	0.346
H6	2.149	0.694
H7	1.159	-1.892
H8	-0.183	2.187

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4190	1.3563	2.2682	2.2160	1.0759	2.2589	2.2412
C2	1.4190		2.1727	1.3088	2.1491	2.2537	1.0798	3.2454
C3	1.3563	2.1727		2.2271	1.3408	2.1923	3.2320	1.0777
N4	2.2682	1.3088	2.2271		1.3964	3.3037	2.0581	3.2196
O5	2.2160	2.1491	1.3408	1.3964		3.2594	3.1739	2.0531
H6	1.0759	2.2537	2.1923	3.3037	3.2594		2.7690	2.7693
H7	2.2589	1.0798	3.2320	2.0581	3.1739	2.7690		4.2941
H8	2.2412	3.2454	1.0777	3.2196	2.0531	2.7693	4.2941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.444	C1	C2	H7	128.867
C1	C3	O5	110.488	C1	C3	H8	133.759
C2	C1	C3	103.024	C2	C1	H6	128.677
C2	N4	O5	105.155	C3	C1	H6	128.299
C3	O5	N4	108.889	N4	C2	H7	118.688
O5	C3	H8	115.753

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: TPSSh/6-311+G(3df,2p)

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	-0.055
2	C	0.411
3	C	0.371
4	N	-0.607
5	O	-0.450
6	H	0.106
7	H	0.110
8	H	0.115

	x	y	z	Total
	2.569	1.511	0.000	2.980
CHELPG
AIM
ESP

	x	y	z
x	7.094	-0.075	0.000
y	-0.075	7.773	0.000
z	0.000	0.000	4.467

<r²>	76.815
(<r²>)^1/2	8.764

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: TPSSh/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)