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	hartrees
Energy at 0K	-245.944533
Energy at 298.15K
HF Energy	-245.638277
Nuclear repulsion energy	162.096518

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'	3303	3174	0.12	127.47	0.09	0.17
2	A'	3280	3152	0.30	51.96	0.66	0.79
3	A'	3261	3134	0.48	88.68	0.36	0.53
4	A'	1586	1524	9.77	4.70	0.01	0.01
5	A'	1456	1399	31.73	35.96	0.22	0.36
6	A'	1401	1346	4.73	4.78	0.02	0.04
7	A'	1245	1196	5.16	17.69	0.07	0.13
8	A'	1154	1109	22.43	3.80	0.30	0.46
9	A'	1123	1079	7.29	14.06	0.06	0.12
10	A'	1047	1006	6.94	2.37	0.62	0.77
11	A'	932	896	10.15	2.71	0.66	0.79
12	A'	914	878	1.27	0.63	0.51	0.67
13	A'	865	831	22.53	7.36	0.12	0.21
14	A"	917	882	5.68	0.23	0.75	0.86
15	A"	880	846	0.18	0.67	0.75	0.86
16	A"	788	757	63.29	0.15	0.75	0.86
17	A"	647	621	2.34	0.14	0.75	0.86
18	A"	609	585	12.34	0.38	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.124	0.366
C2	0.619	-0.959
C3	0.000	1.126
N4	-0.691	-0.994
O5	-1.093	0.346
H6	2.146	0.694
H7	1.161	-1.890
H8	-0.179	2.186

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4184	1.3563	2.2675	2.2171	1.0733	2.2563	2.2378
C2	1.4184		2.1751	1.3103	2.1533	2.2505	1.0769	3.2450
C3	1.3563	2.1751		2.2294	1.3429	2.1886	3.2315	1.0752
N4	2.2675	1.3103	2.2294		1.3991	3.3007	2.0573	3.2208
O5	2.2171	2.1533	1.3429	1.3991		3.2576	3.1753	2.0548
H6	1.0733	2.2505	2.1886	3.3007	3.2576		2.7652	2.7619
H7	2.2563	1.0769	3.2315	2.0573	3.1753	2.7652		4.2905
H8	2.2378	3.2450	1.0752	3.2208	2.0548	2.7619	4.2905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.345	C1	C2	H7	128.933
C1	C3	O5	110.446	C1	C3	H8	133.630
C2	C1	C3	103.223	C2	C1	H6	128.634
C2	N4	O5	105.218	C3	C1	H6	128.143
C3	O5	N4	108.768	N4	C2	H7	118.723
O5	C3	H8	115.924

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B2PLYP/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	-0.171
2	C	-0.263
3	C	-0.515
4	N	-0.386
5	O	-0.264
6	H	0.413
7	H	0.581
8	H	0.605

	x	y	z	Total
	2.619	1.511	0.000	3.023
CHELPG
AIM
ESP

	x	y	z
x	7.137	-0.086	0.002
y	-0.086	7.810	0.001
z	0.002	0.001	4.539

<r²>	77.084
(<r²>)^1/2	8.780

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)