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	hartrees
Energy at 0K	-245.855570
Energy at 298.15K
HF Energy	-245.855570
Nuclear repulsion energy	161.323587

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'	3214	3175	0.04	132.17	0.10	0.19
2	A'	3189	3150	0.04	63.98	0.59	0.75
3	A'	3168	3129	0.79	95.62	0.36	0.52
4	A'	1546	1527	8.04	3.28	0.04	0.09
5	A'	1423	1406	26.58	27.98	0.26	0.41
6	A'	1356	1340	4.03	4.16	0.05	0.09
7	A'	1203	1189	4.41	15.34	0.12	0.21
8	A'	1111	1097	20.78	3.78	0.54	0.70
9	A'	1094	1080	6.31	11.23	0.07	0.12
10	A'	1015	1003	9.50	3.52	0.71	0.83
11	A'	902	891	7.85	2.93	0.66	0.80
12	A'	891	880	0.69	1.33	0.62	0.77
13	A'	837	827	20.47	5.47	0.14	0.25
14	A"	873	863	6.17	0.87	0.75	0.86
15	A"	832	822	0.60	0.03	0.75	0.86
16	A"	754	745	59.71	0.12	0.75	0.86
17	A"	632	625	1.89	0.20	0.75	0.86
18	A"	595	588	12.48	0.45	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.130	0.367
C2	0.622	-0.961
C3	0.000	1.130
N4	-0.695	-0.998
O5	-1.099	0.347
H6	2.161	0.697
H7	1.170	-1.901
H8	-0.182	2.200

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4219	1.3634	2.2784	2.2289	1.0834	2.2676	2.2544
C2	1.4219		2.1818	1.3170	2.1618	2.2630	1.0874	3.2619
C3	1.3634	2.1818		2.2385	1.3495	2.2043	3.2484	1.0854
N4	2.2784	1.3170	2.2385		1.4044	3.3213	2.0714	3.2387
O5	2.2289	2.1618	1.3495	1.4044		3.2793	3.1936	2.0674
H6	1.0834	2.2630	2.2043	3.3213	3.2793		2.7806	2.7841
H7	2.2676	1.0874	3.2484	2.0714	3.1936	2.7806		4.3177
H8	2.2544	3.2619	1.0854	3.2387	2.0674	2.7841	4.3177

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.525	C1	C2	H7	128.810
C1	C3	O5	110.491	C1	C3	H8	133.713
C2	C1	C3	103.113	C2	C1	H6	128.695
C2	N4	O5	105.141	C3	C1	H6	128.193
C3	O5	N4	108.730	N4	C2	H7	118.666
O5	C3	H8	115.796

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: PBEPBE/Def2TZVPP

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	-0.130
2	C	-0.064
3	C	-0.003
4	N	-0.104
5	O	-0.068
6	H	0.126
7	H	0.110
8	H	0.133

	x	y	z	Total
	2.440	1.492	0.000	2.860
CHELPG
AIM
ESP

	x	y	z
x	6.955	-0.135	0.000
y	-0.135	7.687	0.000
z	0.000	0.000	4.065

<r²>	77.494
(<r²>)^1/2	8.803

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)