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	hartrees
Energy at 0K	-242.852571
Energy at 298.15K
HF Energy	-242.852571
Nuclear repulsion energy	158.318543

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'	3580	3147	25.75	55.30	0.13	0.23
2	A'	3537	3109	28.91	18.92	0.47	0.64
3	A'	3530	3102	15.71	66.67	0.52	0.69
4	A'	1698	1492	8.11	1.85	0.17	0.28
5	A'	1516	1332	32.08	15.46	0.54	0.70
6	A'	1473	1295	1.30	8.39	0.30	0.46
7	A'	1304	1146	3.10	5.94	0.25	0.41
8	A'	1211	1065	5.73	12.28	0.36	0.53
9	A'	1172	1030	1.70	3.26	0.22	0.36
10	A'	1115	980	0.36	7.25	0.63	0.77
11	A'	1048	921	12.18	4.78	0.14	0.24
12	A'	946	832	1.63	4.89	0.75	0.86
13	A'	930	818	1.55	0.14	0.75	0.86
14	A"	940	827	0.20	1.03	0.75	0.86
15	A"	901	792	1.70	1.77	0.75	0.86
16	A"	807	709	31.41	1.09	0.75	0.86
17	A"	643	565	4.80	0.04	0.75	0.86
18	A"	596	524	0.51	0.93	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.137	0.385
C2	0.657	-0.962
C3	0.000	1.149
N4	-0.704	-1.030
O5	-1.133	0.339
H6	2.172	0.724
H7	1.240	-1.888
H8	-0.175	2.230

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4299	1.3691	2.3223	2.2705	1.0895	2.2755	2.2635
C2	1.4299		2.2099	1.3629	2.2124	2.2667	1.0946	3.2984
C3	1.3691	2.2099		2.2896	1.3931	2.2131	3.2797	1.0957
N4	2.3223	1.3629	2.2896		1.4342	3.3692	2.1253	3.3030
O5	2.2705	2.2124	1.3931	1.4342		3.3279	3.2542	2.1207
H6	1.0895	2.2667	2.2131	3.3692	3.3279		2.7732	2.7886
H7	2.2755	1.0946	3.2797	2.1253	3.2542	2.7732		4.3543
H8	2.2635	3.2984	1.0957	3.3030	2.1207	2.7886	4.3543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.489	C1	C2	H7	128.184
C1	C3	O5	110.570	C1	C3	H8	133.062
C2	C1	C3	104.268	C2	C1	H6	127.727
C2	N4	O5	104.524	C3	C1	H6	128.005
C3	O5	N4	108.149	N4	C2	H7	119.327
O5	C3	H8	116.369

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: mPW1PW91/STO-3G

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	-0.125
2	C	-0.033
3	C	0.007
4	N	-0.114
5	O	-0.062
6	H	0.104
7	H	0.109
8	H	0.114

	x	y	z	Total
	1.909	1.425	0.000	2.382
CHELPG
AIM
ESP

	x	y	z
x	3.754	-0.265	0.000
y	-0.265	4.388	0.000
z	0.000	0.000	0.809

<r²>	78.309
(<r²>)^1/2	8.849

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)