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	hartrees
Energy at 0K	-245.992412
Energy at 298.15K
HF Energy	-245.992412
Nuclear repulsion energy	163.089117

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'	3322	3172	0.13	101.07	0.11	0.20
2	A'	3293	3144	0.02	51.66	0.58	0.74
3	A'	3276	3127	1.15	86.30	0.39	0.56
4	A'	1628	1555	8.51	1.10	0.13	0.23
5	A'	1492	1425	30.51	28.12	0.27	0.43
6	A'	1421	1357	8.17	1.68	0.28	0.44
7	A'	1266	1208	7.46	12.05	0.20	0.33
8	A'	1183	1130	15.50	2.52	0.64	0.78
9	A'	1147	1095	8.44	10.53	0.15	0.26
10	A'	1058	1010	4.54	4.14	0.62	0.76
11	A'	960	917	31.45	4.94	0.11	0.20
12	A'	936	894	5.03	2.37	0.73	0.84
13	A'	929	887	3.69	1.81	0.75	0.86
14	A"	927	885	4.44	1.52	0.75	0.86
15	A"	887	847	0.07	0.18	0.75	0.86
16	A"	800	764	47.33	0.80	0.75	0.86
17	A"	664	633	1.89	0.45	0.75	0.86
18	A"	619	591	13.16	0.95	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.125	0.363
C2	0.611	-0.958
C3	0.000	1.117
N4	-0.695	-0.976
O5	-1.082	0.340
H6	2.150	0.691
H7	1.147	-1.895
H8	-0.185	2.180

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4176	1.3544	2.2600	2.2075	1.0759	2.2584	2.2394
C2	1.4176		2.1630	1.3057	2.1331	2.2555	1.0799	3.2366
C3	1.3544	2.1630		2.2063	1.3327	2.1917	3.2234	1.0783
N4	2.2600	1.3057	2.2063		1.3724	3.2975	2.0582	3.1973
O5	2.2075	2.1331	1.3327	1.3724		3.2512	3.1567	2.0471
H6	1.0759	2.2555	2.1917	3.2975	3.2512		2.7737	2.7688
H7	2.2584	1.0799	3.2234	2.0582	3.1567	2.7737		4.2868
H8	2.2394	3.2366	1.0783	3.1973	2.0471	2.7688	4.2868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.107	C1	C2	H7	128.947
C1	C3	O5	110.478	C1	C3	H8	133.697
C2	C1	C3	102.558	C2	C1	H6	129.011
C2	N4	O5	105.567	C3	C1	H6	128.431
C3	O5	N4	109.290	N4	C2	H7	118.946
O5	C3	H8	115.825

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.293
2	C	0.019
3	C	0.079
4	N	-0.119
5	O	-0.186
6	H	0.157
7	H	0.164
8	H	0.179

	x	y	z	Total
	2.425	1.504	0.000	2.853
CHELPG
AIM
ESP

	x	y	z
x	6.083	-0.214	0.000
y	-0.214	6.746	0.000
z	0.000	0.000	2.952

<r²>	75.721
(<r²>)^1/2	8.702

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)