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	hartrees
Energy at 0K	-245.976164
Energy at 298.15K
HF Energy	-245.976164
Nuclear repulsion energy	161.314472

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'	3230	3230	0.34	134.92	0.10	0.19
2	A'	3206	3206	0.08	66.38	0.61	0.76
3	A'	3182	3182	1.77	94.99	0.36	0.53
4	A'	1547	1547	9.49	5.30	0.01	0.01
5	A'	1418	1418	27.44	33.82	0.23	0.37
6	A'	1361	1361	3.92	6.01	0.02	0.04
7	A'	1211	1211	4.08	19.51	0.07	0.13
8	A'	1116	1116	20.18	6.47	0.26	0.41
9	A'	1092	1092	8.29	10.93	0.04	0.08
10	A'	1020	1020	10.03	2.49	0.71	0.83
11	A'	917	917	7.64	2.52	0.73	0.84
12	A'	898	898	1.13	0.46	0.58	0.73
13	A'	803	803	19.75	6.03	0.12	0.21
14	A"	882	882	5.87	0.23	0.75	0.86
15	A"	841	841	0.33	0.57	0.75	0.86
16	A"	759	759	61.35	0.12	0.75	0.86
17	A"	631	631	2.61	0.15	0.75	0.86
18	A"	595	595	11.77	0.37	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.127	0.367
C2	0.622	-0.962
C3	0.000	1.132
N4	-0.693	-1.002
O5	-1.099	0.349
H6	2.154	0.696
H7	1.171	-1.895
H8	-0.179	2.197

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4220	1.3617	2.2773	2.2262	1.0787	2.2631	2.2480
C2	1.4220		2.1840	1.3152	2.1637	2.2578	1.0828	3.2592
C3	1.3617	2.1840		2.2431	1.3491	2.1981	3.2455	1.0807
N4	2.2773	1.3152	2.2431		1.4110	3.3150	2.0665	3.2404
O5	2.2262	2.1637	1.3491	1.4110		3.2721	3.1923	2.0647
H6	1.0787	2.2578	2.1981	3.3150	3.2721		2.7718	2.7744
H7	2.2631	1.0828	3.2455	2.0665	3.1923	2.7718		4.3094
H8	2.2480	3.2592	1.0807	3.2404	2.0647	2.7744	4.3094

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.546	C1	C2	H7	128.738
C1	C3	O5	110.418	C1	C3	H8	133.653
C2	C1	C3	103.337	C2	C1	H6	128.544
C2	N4	O5	105.003	C3	C1	H6	128.119
C3	O5	N4	108.697	N4	C2	H7	118.717
O5	C3	H8	115.929

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B97D3/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	0.105
2	C	0.149
3	C	-0.898
4	N	-0.788
5	O	-0.755
6	H	0.390
7	H	0.910
8	H	0.886

	x	y	z	Total
	2.524	1.482	0.000	2.927
CHELPG
AIM
ESP

	x	y	z
x	7.355	-0.052	0.000
y	-0.052	8.126	0.000
z	0.000	0.000	4.630

<r²>	77.499
(<r²>)^1/2	8.803

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B97D3/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)