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	hartrees
Energy at 0K	-245.994661
Energy at 298.15K
HF Energy	-245.994661
Nuclear repulsion energy	162.641614

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3293	3170	0.31
2	A'	3270	3148	0.16
3	A'	3248	3127	2.32
4	A'	1615	1554	9.48
5	A'	1481	1426	32.47
6	A'	1413	1360	5.94
7	A'	1256	1209	7.50
8	A'	1162	1119	22.94
9	A'	1135	1093	9.21
10	A'	1051	1012	6.50
11	A'	939	904	14.97
12	A'	925	891	0.11
13	A'	914	880	24.35
14	A"	901	868	6.42
15	A"	868	836	0.33
16	A"	783	754	63.71
17	A"	654	630	1.75
18	A"	613	590	16.14

Atom	x (Å)	y (Å)
C1	1.125	0.365
C2	0.613	-0.959
C3	0.000	1.122
N4	-0.694	-0.983
O5	-1.086	0.342
H6	2.153	0.692
H7	1.150	-1.897
H8	-0.187	2.185

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4196	1.3559	2.2643	2.2117	1.0783	2.2627	2.2434
C2	1.4196		2.1683	1.3064	2.1394	2.2575	1.0818	3.2435
C3	1.3559	2.1683		2.2163	1.3370	2.1954	3.2305	1.0797
N4	2.2643	1.3064	2.2163		1.3823	3.3029	2.0578	3.2086
O5	2.2117	2.1394	1.3370	1.3823		3.2580	3.1647	2.0507
H6	1.0783	2.2575	2.1954	3.3029	3.2580		2.7766	2.7756
H7	2.2627	1.0818	3.2305	2.0578	3.1647	2.7766		4.2956
H8	2.2434	3.2435	1.0797	3.2086	2.0507	2.7756	4.2956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.269	C1	C2	H7	129.028
C1	C3	O5	110.429	C1	C3	H8	133.867
C2	C1	C3	102.729	C2	C1	H6	128.809
C2	N4	O5	105.408	C3	C1	H6	128.463
C3	O5	N4	109.165	N4	C2	H7	118.703
O5	C3	H8	115.704

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B3PW91/6-311G*

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	-0.438
2	C	-0.004
3	C	0.073
4	N	-0.143
5	O	-0.189
6	H	0.221
7	H	0.235
8	H	0.245

	x	y	z	Total
	2.578	1.533	0.000	2.999
CHELPG
AIM
ESP

	x	y	z
x	6.149	-0.218	0.000
y	-0.218	6.782	0.000
z	0.000	0.000	2.955

<r²>	76.358
(<r²>)^1/2	8.738

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)