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	hartrees
Energy at 0K	-245.758084
Energy at 298.15K
HF Energy	-245.758084
Nuclear repulsion energy	160.751660

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'	3235	3189	0.12	117.39	0.10	0.19
2	A'	3211	3165	0.13	59.51	0.66	0.79
3	A'	3190	3144	1.84	93.62	0.39	0.56
4	A'	1563	1540	6.66	2.07	0.08	0.15
5	A'	1440	1419	26.76	23.68	0.38	0.55
6	A'	1368	1348	3.20	2.78	0.12	0.21
7	A'	1212	1195	4.91	12.09	0.23	0.38
8	A'	1124	1108	17.95	4.45	0.70	0.82
9	A'	1106	1090	5.39	9.41	0.13	0.23
10	A'	1026	1011	8.10	5.14	0.72	0.83
11	A'	900	887	6.93	3.13	0.57	0.73
12	A'	890	877	0.72	2.25	0.65	0.79
13	A'	850	838	21.67	5.49	0.15	0.26
14	A"	858	846	5.94	2.56	0.75	0.86
15	A"	812	800	0.17	0.39	0.75	0.86
16	A"	751	741	49.28	1.65	0.75	0.86
17	A"	629	620	1.61	0.52	0.75	0.86
18	A"	592	583	12.52	1.05	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.135	0.369
C2	0.624	-0.962
C3	0.000	1.134
N4	-0.700	-1.003
O5	-1.102	0.347
H6	2.172	0.698
H7	1.175	-1.904
H8	-0.190	2.206

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4253	1.3691	2.2907	2.2375	1.0874	2.2729	2.2656
C2	1.4253		2.1866	1.3245	2.1662	2.2696	1.0912	3.2709
C3	1.3691	2.1866		2.2479	1.3540	2.2148	3.2569	1.0891
N4	2.2907	1.3245	2.2479		1.4081	3.3373	2.0800	3.2488
O5	2.2375	2.1662	1.3540	1.4081		3.2924	3.2016	2.0709
H6	1.0874	2.2696	2.2148	3.3373	3.2924		2.7868	2.8018
H7	2.2729	1.0912	3.2569	2.0800	3.2016	2.7868		4.3307
H8	2.2656	3.2709	1.0891	3.2488	2.0709	2.8018	4.3307

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.778	C1	C2	H7	128.671
C1	C3	O5	110.497	C1	C3	H8	134.019
C2	C1	C3	102.955	C2	C1	H6	128.677
C2	N4	O5	104.842	C3	C1	H6	128.368
C3	O5	N4	108.928	N4	C2	H7	118.551
O5	C3	H8	115.484

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: PBEPBE/6-31G*

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	-0.236
2	C	0.033
3	C	0.120
4	N	-0.156
5	O	-0.281
6	H	0.163
7	H	0.175
8	H	0.183

	x	y	z	Total
	2.420	1.487	0.000	2.840
CHELPG
AIM
ESP

	x	y	z
x	6.116	-0.208	0.000
y	-0.208	6.865	0.000
z	0.000	0.000	2.476

<r²>	77.520
(<r²>)^1/2	8.805

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: PBEPBE/6-31G*

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)