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	hartrees
Energy at 0K	-246.068847
Energy at 298.15K
HF Energy	-246.068847
Nuclear repulsion energy	160.349041

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'	3198	3198	0.09	137.90	0.10	0.19
2	A'	3175	3175	0.04	67.89	0.62	0.77
3	A'	3150	3150	0.94	97.28	0.35	0.52
4	A'	1529	1529	9.12	5.12	0.00	0.01
5	A'	1398	1398	27.32	34.52	0.24	0.38
6	A'	1348	1348	3.92	5.30	0.02	0.05
7	A'	1199	1199	4.02	17.75	0.07	0.14
8	A'	1106	1106	19.43	7.47	0.25	0.40
9	A'	1068	1068	9.81	11.38	0.04	0.08
10	A'	1010	1010	11.05	2.48	0.71	0.83
11	A'	903	903	7.53	2.53	0.74	0.85
12	A'	881	881	1.54	0.40	0.52	0.69
13	A'	756	756	18.32	7.18	0.12	0.21
14	A"	879	879	5.68	0.27	0.75	0.86
15	A"	838	838	0.30	0.54	0.75	0.86
16	A"	755	755	60.67	0.12	0.75	0.86
17	A"	620	620	3.96	0.10	0.75	0.86
18	A"	586	586	10.19	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	-1.896
H8	-0.177	2.205

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4270	1.3641	2.2890	2.2381	1.0806	2.2679	2.2512
C2	1.4270		2.1929	1.3182	2.1807	2.2623	1.0848	3.2697
C3	1.3641	2.1929		2.2627	1.3567	2.2019	3.2554	1.0825
N4	2.2890	1.3182	2.2627		1.4357	3.3267	2.0688	3.2634
O5	2.2381	2.1807	1.3567	1.4357		3.2854	3.2127	2.0711
H6	1.0806	2.2623	2.2019	3.3267	3.2854		2.7737	2.7777
H7	2.2679	1.0848	3.2554	2.0688	3.2127	2.7737		4.3205
H8	2.2512	3.2697	1.0825	3.2634	2.0711	2.7777	4.3205

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.923	C1	C2	H7	128.561
C1	C3	O5	110.683	C1	C3	H8	133.552
C2	C1	C3	103.541	C2	C1	H6	128.349
C2	N4	O5	104.638	C3	C1	H6	128.109
C3	O5	N4	108.215	N4	C2	H7	118.516
O5	C3	H8	115.766

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: BLYP/daug-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	-0.190
2	C	-0.189
3	C	-0.934
4	N	-0.661
5	O	-0.774
6	H	0.568
7	H	1.075
8	H	1.105

	x	y	z	Total
	2.603	1.478	0.000	2.994
CHELPG
AIM
ESP

	x	y	z
x	7.510	-0.059	0.000
y	-0.059	8.288	0.000
z	0.000	0.000	4.709

<r²>	78.447
(<r²>)^1/2	8.857

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: BLYP/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)