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	hartrees
Energy at 0K	-245.845819
Energy at 298.15K
HF Energy	-245.845819
Nuclear repulsion energy	161.264012

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'	3210	3188	0.06	127.70	0.13	0.23
2	A'	3183	3161	0.00	67.34	0.57	0.73
3	A'	3162	3140	0.99	96.12	0.37	0.54
4	A'	1546	1535	7.68	2.78	0.06	0.11
5	A'	1422	1413	26.14	25.99	0.28	0.44
6	A'	1356	1346	4.23	3.56	0.08	0.15
7	A'	1202	1193	4.43	14.20	0.14	0.25
8	A'	1110	1103	20.86	3.71	0.61	0.76
9	A'	1094	1086	5.98	10.40	0.09	0.16
10	A'	1015	1008	9.50	3.72	0.71	0.83
11	A'	901	894	7.74	3.10	0.63	0.77
12	A'	890	884	0.73	1.21	0.64	0.78
13	A'	833	828	20.10	5.28	0.15	0.25
14	A"	872	866	5.90	0.89	0.75	0.86
15	A"	830	825	0.30	0.04	0.75	0.86
16	A"	752	747	56.52	0.34	0.75	0.86
17	A"	632	628	2.11	0.27	0.75	0.86
18	A"	595	591	12.78	0.62	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.130	0.367
C2	0.622	-0.961
C3	0.000	1.130
N4	-0.695	-1.000
O5	-1.100	0.347
H6	2.161	0.698
H7	1.171	-1.899
H8	-0.182	2.200

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4217	1.3631	2.2796	2.2300	1.0832	2.2670	2.2537
C2	1.4217		2.1811	1.3173	2.1627	2.2628	1.0874	3.2612
C3	1.3631	2.1811		2.2399	1.3500	2.2041	3.2477	1.0854
N4	2.2796	1.3173	2.2399		1.4067	3.3223	2.0712	3.2403
O5	2.2300	2.1627	1.3500	1.4067		3.2803	3.1947	2.0675
H6	1.0832	2.2628	2.2041	3.3223	3.2803		2.7797	2.7833
H7	2.2670	1.0874	3.2477	2.0712	3.1947	2.7797		4.3167
H8	2.2537	3.2612	1.0854	3.2403	2.0675	2.7833	4.3167

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.614	C1	C2	H7	128.762
C1	C3	O5	110.561	C1	C3	H8	133.668
C2	C1	C3	103.096	C2	C1	H6	128.692
C2	N4	O5	105.062	C3	C1	H6	128.212
C3	O5	N4	108.667	N4	C2	H7	118.624
O5	C3	H8	115.771

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: PBEPBE/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	-0.208
2	C	-0.034
3	C	0.046
4	N	-0.079
5	O	-0.073
6	H	0.116
7	H	0.110
8	H	0.123

	x	y	z	Total
	2.382	1.465	0.000	2.797
CHELPG
AIM
ESP

	x	y	z
x	6.748	-0.177	0.000
y	-0.177	7.527	0.000
z	0.000	0.000	3.661

<r²>	77.438
(<r²>)^1/2	8.800

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)