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	hartrees
Energy at 0K	-246.021373
Energy at 298.15K
HF Energy	-246.021373
Nuclear repulsion energy	162.662958

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'	3296	3178	0.32	117.56	0.11	0.19
2	A'	3271	3155	0.37	54.05	0.63	0.77
3	A'	3250	3134	0.54	87.62	0.36	0.53
4	A'	1610	1552	9.86	2.43	0.07	0.13
5	A'	1476	1423	31.10	36.98	0.24	0.39
6	A'	1408	1358	6.79	2.55	0.16	0.28
7	A'	1256	1211	6.82	13.82	0.14	0.25
8	A'	1161	1119	24.29	2.89	0.48	0.65
9	A'	1132	1092	10.08	11.33	0.11	0.20
10	A'	1048	1011	6.85	2.74	0.61	0.76
11	A'	938	904	10.77	3.99	0.57	0.73
12	A'	924	891	0.27	1.85	0.61	0.76
13	A'	902	870	27.50	5.34	0.18	0.31
14	A"	901	869	8.99	1.48	0.75	0.86
15	A"	873	842	0.05	0.03	0.75	0.86
16	A"	783	755	63.96	0.24	0.75	0.86
17	A"	647	624	1.33	0.25	0.75	0.86
18	A"	607	585	13.18	0.56	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.123	0.366
C2	0.613	-0.957
C3	0.000	1.122
N4	-0.691	-0.986
O5	-1.088	0.342
H6	2.149	0.692
H7	1.154	-1.892
H8	-0.182	2.185

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4180	1.3537	2.2624	2.2109	1.0767	2.2585	2.2384
C2	1.4180		2.1674	1.3046	2.1402	2.2541	1.0803	3.2408
C3	1.3537	2.1674		2.2178	1.3381	2.1915	3.2274	1.0784
N4	2.2624	1.3046	2.2178		1.3857	3.2990	2.0559	3.2110
O5	2.2109	2.1402	1.3381	1.3857		3.2556	3.1651	2.0532
H6	1.0767	2.2541	2.1915	3.2990	3.2556		2.7698	2.7675
H7	2.2585	1.0803	3.2274	2.0559	3.1651	2.7698		4.2902
H8	2.2384	3.2408	1.0784	3.2110	2.0532	2.7675	4.2902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.334	C1	C2	H7	128.873
C1	C3	O5	110.433	C1	C3	H8	133.634
C2	C1	C3	102.854	C2	C1	H6	128.741
C2	N4	O5	105.372	C3	C1	H6	128.405
C3	O5	N4	109.006	N4	C2	H7	118.794
O5	C3	H8	115.933

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B3PW91/TZVP

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	-0.060
2	C	-0.189
3	C	-0.090
4	N	-0.034
5	O	-0.070
6	H	0.155
7	H	0.142
8	H	0.146

	x	y	z	Total
	2.643	1.566	0.000	3.072
CHELPG
AIM
ESP

	x	y	z
x	6.574	-0.162	0.000
y	-0.162	7.115	0.000
z	0.000	0.000	3.756

<r²>	76.462
(<r²>)^1/2	8.744

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B3PW91/TZVP

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)