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	hartrees
Energy at 0K	-245.953845
Energy at 298.15K
HF Energy	-245.953845
Nuclear repulsion energy	162.234238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3312	3180	0.18
2	A'	3290	3158	0.23
3	A'	3269	3139	0.73
4	A'	1615	1550	10.69
5	A'	1486	1426	33.39
6	A'	1412	1355	5.47
7	A'	1256	1206	7.49
8	A'	1166	1119	19.36
9	A'	1137	1091	9.12
10	A'	1051	1009	6.01
11	A'	935	898	21.96
12	A'	920	883	0.60
13	A'	918	881	18.34
14	A"	908	872	7.07
15	A"	869	835	0.03
16	A"	780	749	70.49
17	A"	649	623	1.24
18	A"	606	582	14.75

Atom	x (Å)	y (Å)
C1	1.128	0.365
C2	0.615	-0.961
C3	0.000	1.126
N4	-0.696	-0.986
O5	-1.089	0.342
H6	2.156	0.692
H7	1.155	-1.899
H8	-0.184	2.190

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4216	1.3601	2.2696	2.2166	1.0791	2.2640	2.2477
C2	1.4216		2.1751	1.3112	2.1449	2.2597	1.0825	3.2508
C3	1.3601	2.1751		2.2233	1.3414	2.1993	3.2375	1.0805
N4	2.2696	1.3112	2.2233		1.3850	3.3090	2.0640	3.2172
O5	2.2166	2.1449	1.3414	1.3850		3.2637	3.1714	2.0577
H6	1.0791	2.2597	2.1993	3.3090	3.2637		2.7772	2.7789
H7	2.2640	1.0825	3.2375	2.0640	3.1714	2.7772		4.3028
H8	2.2477	3.2508	1.0805	3.2172	2.0577	2.7789	4.3028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.240	C1	C2	H7	128.917
C1	C3	O5	110.269	C1	C3	H8	133.808
C2	C1	C3	102.855	C2	C1	H6	128.761
C2	N4	O5	105.379	C3	C1	H6	128.384
C3	O5	N4	109.258	N4	C2	H7	118.843
O5	C3	H8	115.924

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B3PW91/6-31+G**

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	0.012
2	C	-0.165
3	C	-0.121
4	N	-0.253
5	O	-0.009
6	H	0.175
7	H	0.179
8	H	0.182

	x	y	z	Total
	2.698	1.595	0.000	3.134
CHELPG
AIM
ESP

	x	y	z
x	6.798	-0.098	0.000
y	-0.098	7.328	0.000
z	0.000	0.000	3.986

<r²>	76.852
(<r²>)^1/2	8.767

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B3PW91/6-31+G**

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)