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	hartrees
Energy at 0K	-245.958949
Energy at 298.15K
HF Energy	-245.958949
Nuclear repulsion energy	162.721121

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	3175	0.08	103.59	0.11	0.20
2	A'	3274	3147	0.01	53.32	0.59	0.74
3	A'	3256	3131	1.27	87.55	0.39	0.56
4	A'	1613	1550	8.16	1.24	0.11	0.20
5	A'	1478	1421	29.51	27.47	0.28	0.44
6	A'	1409	1355	7.46	1.75	0.24	0.38
7	A'	1254	1206	6.79	12.21	0.20	0.33
8	A'	1171	1126	16.50	2.77	0.66	0.80
9	A'	1138	1094	7.95	10.38	0.14	0.24
10	A'	1051	1011	5.21	4.24	0.63	0.78
11	A'	943	906	26.56	4.68	0.12	0.21
12	A'	928	892	5.64	3.47	0.59	0.74
13	A'	923	887	5.48	1.18	0.73	0.84
14	A"	918	882	4.47	1.57	0.75	0.86
15	A"	876	842	0.06	0.19	0.75	0.86
16	A"	794	763	47.01	0.88	0.75	0.86
17	A"	658	632	2.02	0.45	0.75	0.86
18	A"	615	591	12.71	0.95	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.126	0.364
C2	0.613	-0.959
C3	0.000	1.120
N4	-0.696	-0.980
O5	-1.086	0.341
H6	2.153	0.692
H7	1.151	-1.896
H8	-0.185	2.184

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4189	1.3566	2.2645	2.2121	1.0775	2.2606	2.2431
C2	1.4189		2.1670	1.3086	2.1386	2.2577	1.0815	3.2421
C3	1.3566	2.1670		2.2127	1.3359	2.1947	3.2287	1.0798
N4	2.2645	1.3086	2.2127		1.3780	3.3033	2.0617	3.2052
O5	2.2121	2.1386	1.3359	1.3780		3.2571	3.1640	2.0508
H6	1.0775	2.2577	2.1947	3.3033	3.2571		2.7757	2.7729
H7	2.2606	1.0815	3.2287	2.0617	3.1640	2.7757		4.2935
H8	2.2431	3.2421	1.0798	3.2052	2.0508	2.7729	4.2935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.182	C1	C2	H7	128.903
C1	C3	O5	110.480	C1	C3	H8	133.733
C2	C1	C3	102.639	C2	C1	H6	128.969
C2	N4	O5	105.474	C3	C1	H6	128.392
C3	O5	N4	109.224	N4	C2	H7	118.915
O5	C3	H8	115.787

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B3PW91/6-31G(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	-0.288
2	C	0.021
3	C	0.075
4	N	-0.124
5	O	-0.175
6	H	0.154
7	H	0.161
8	H	0.177

	x	y	z	Total
	2.417	1.500	0.000	2.845
CHELPG
AIM
ESP

	x	y	z
x	6.122	-0.213	0.000
y	-0.213	6.812	0.000
z	0.000	0.000	2.955

<r²>	75.986
(<r²>)^1/2	8.717

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)