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	hartrees
Energy at 0K	-246.068424
Energy at 298.15K
HF Energy	-246.068424
Nuclear repulsion energy	160.348790

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'	3199	3188	0.09	138.76	0.10	0.19
2	A'	3176	3165	0.04	67.33	0.63	0.77
3	A'	3152	3141	0.94	97.37	0.35	0.52
4	A'	1529	1524	9.19	5.10	0.01	0.01
5	A'	1398	1394	27.45	34.19	0.24	0.38
6	A'	1347	1343	3.84	5.44	0.02	0.05
7	A'	1199	1195	4.05	17.50	0.08	0.14
8	A'	1106	1102	19.53	7.40	0.26	0.41
9	A'	1068	1064	9.75	11.41	0.04	0.08
10	A'	1010	1007	11.12	2.47	0.72	0.83
11	A'	903	900	7.52	2.59	0.74	0.85
12	A'	881	878	1.54	0.41	0.52	0.68
13	A'	756	753	18.38	7.09	0.12	0.22
14	A"	880	877	5.38	0.26	0.75	0.86
15	A"	838	836	0.35	0.54	0.75	0.86
16	A"	754	751	61.16	0.13	0.75	0.86
17	A"	620	618	3.88	0.10	0.75	0.86
18	A"	586	584	10.38	0.39	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.129	0.372
C2	0.627	-0.964
C3	0.000	1.137
N4	-0.690	-1.018
O5	-1.109	0.356
H6	2.158	0.701
H7	1.183	-1.895
H8	-0.177	2.205

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4270	1.3642	2.2890	2.2381	1.0806	2.2677	2.2511
C2	1.4270		2.1929	1.3182	2.1807	2.2622	1.0848	3.2697
C3	1.3642	2.1929		2.2627	1.3567	2.2018	3.2553	1.0825
N4	2.2890	1.3182	2.2627		1.4357	3.3266	2.0688	3.2634
O5	2.2381	2.1807	1.3567	1.4357		3.2853	3.2127	2.0711
H6	1.0806	2.2622	2.2018	3.3266	3.2853		2.7735	2.7776
H7	2.2677	1.0848	3.2553	2.0688	3.2127	2.7735		4.3203
H8	2.2511	3.2697	1.0825	3.2634	2.0711	2.7776	4.3203

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.924	C1	C2	H7	128.552
C1	C3	O5	110.681	C1	C3	H8	133.547
C2	C1	C3	103.543	C2	C1	H6	128.348
C2	N4	O5	104.637	C3	C1	H6	128.108
C3	O5	N4	108.215	N4	C2	H7	118.524
O5	C3	H8	115.773

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: BLYP/aug-cc-pVTZ

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	-0.129
2	C	-0.201
3	C	-0.408
4	N	-0.340
5	O	-0.301
6	H	0.330
7	H	0.509
8	H	0.540

	x	y	z	Total
	2.607	1.478	0.000	2.997
CHELPG
AIM
ESP

	x	y	z
x	7.497	-0.061	0.000
y	-0.061	8.273	0.000
z	0.000	0.000	4.700

<r²>	78.449
(<r²>)^1/2	8.857

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)