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	hartrees
Energy at 0K	-245.820372
Energy at 298.15K
HF Energy	-245.560466
Nuclear repulsion energy	161.509163

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'	3335	3335	0.12	131.71	0.11	0.21
2	A'	3314	3314	0.33	49.43	0.75	0.85
3	A'	3294	3294	0.59	92.03	0.41	0.58
4	A'	1601	1601	10.03	4.51	0.00	0.01
5	A'	1475	1475	33.86	36.52	0.27	0.42
6	A'	1410	1410	4.14	4.93	0.04	0.07
7	A'	1254	1254	6.26	14.70	0.09	0.17
8	A'	1164	1164	22.09	4.29	0.32	0.49
9	A'	1130	1130	7.54	12.89	0.07	0.13
10	A'	1057	1057	7.23	2.57	0.64	0.78
11	A'	931	931	9.44	3.78	0.64	0.78
12	A'	914	914	0.82	1.21	0.54	0.70
13	A'	873	873	25.65	7.63	0.15	0.26
14	A"	892	892	8.92	0.32	0.75	0.86
15	A"	852	852	0.31	0.80	0.75	0.86
16	A"	777	777	68.85	0.07	0.75	0.86
17	A"	637	637	1.72	0.27	0.75	0.86
18	A"	596	596	14.32	0.63	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.128	0.368
C2	0.622	-0.961
C3	0.000	1.131
N4	-0.694	-0.998
O5	-1.097	0.346
H6	2.153	0.695
H7	1.166	-1.894
H8	-0.184	2.193

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4221	1.3618	2.2773	2.2251	1.0764	2.2618	2.2474
C2	1.4221		2.1826	1.3166	2.1595	2.2560	1.0794	3.2551
C3	1.3618	2.1826		2.2395	1.3490	2.1969	3.2415	1.0774
N4	2.2773	1.3166	2.2395		1.4032	3.3130	2.0641	3.2314
O5	2.2251	2.1595	1.3490	1.4032		3.2690	3.1836	2.0601
H6	1.0764	2.2560	2.1969	3.3130	3.2690		2.7710	2.7756
H7	2.2618	1.0794	3.2415	2.0641	3.1836	2.7710		4.3033
H8	2.2474	3.2551	1.0774	3.2314	2.0601	2.7756	4.3033

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.455	C1	C2	H7	128.910
C1	C3	O5	110.332	C1	C3	H8	133.908
C2	C1	C3	103.236	C2	C1	H6	128.561
C2	N4	O5	105.072	C3	C1	H6	128.203
C3	O5	N4	108.905	N4	C2	H7	118.635
O5	C3	H8	115.760

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B2PLYP=FULLultrafine/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	-0.052
2	C	-0.093
3	C	-0.042
4	N	-0.251
5	O	-0.063
6	H	0.164
7	H	0.168
8	H	0.170

	x	y	z	Total
	2.772	1.589	0.000	3.195
CHELPG
AIM
ESP

	x	y	z
x	6.869	-0.103	0.002
y	-0.103	7.400	0.001
z	0.002	0.001	4.082

<r²>	77.619
(<r²>)^1/2	8.810

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)