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	hartrees
Energy at 0K	-246.050164
Energy at 298.15K
HF Energy	-246.050164
Nuclear repulsion energy	161.570742

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'	3309	3174	0.40	125.22	0.10	0.18
2	A'	3287	3153	0.53	53.60	0.74	0.85
3	A'	3264	3132	3.14	96.83	0.41	0.58
4	A'	1610	1545	8.12	1.68	0.09	0.16
5	A'	1476	1416	31.03	27.22	0.37	0.54
6	A'	1412	1355	4.07	2.33	0.14	0.24
7	A'	1255	1204	5.83	11.41	0.23	0.38
8	A'	1165	1117	18.96	4.63	0.59	0.75
9	A'	1133	1087	6.94	9.38	0.14	0.25
10	A'	1058	1015	6.39	4.29	0.67	0.80
11	A'	922	885	9.34	4.14	0.60	0.75
12	A'	907	870	0.51	1.77	0.50	0.67
13	A'	881	846	25.20	5.63	0.16	0.28
14	A"	900	863	5.59	2.46	0.75	0.86
15	A"	858	823	0.01	0.24	0.75	0.86
16	A"	787	755	52.08	1.35	0.75	0.86
17	A"	641	615	2.50	0.39	0.75	0.86
18	A"	603	578	12.86	1.25	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.130	0.369
C2	0.620	-0.959
C3	0.000	1.129
N4	-0.696	-0.998
O5	-1.095	0.345
H6	2.158	0.695
H7	1.166	-1.894
H8	-0.190	2.193

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4224	1.3618	2.2803	2.2254	1.0792	2.2629	2.2509
C2	1.4224		2.1783	1.3160	2.1548	2.2593	1.0825	3.2539
C3	1.3618	2.1783		2.2380	1.3472	2.2015	3.2400	1.0801
N4	2.2803	1.3160	2.2380		1.4013	3.3184	2.0657	3.2304
O5	2.2254	2.1548	1.3472	1.4013		3.2726	3.1821	2.0577
H6	1.0792	2.2593	2.2015	3.3184	3.2726		2.7730	2.7846
H7	2.2629	1.0825	3.2400	2.0657	3.1821	2.7730		4.3053
H8	2.2509	3.2539	1.0801	3.2304	2.0577	2.7846	4.3053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.697	C1	C2	H7	128.710
C1	C3	O5	110.463	C1	C3	H8	134.049
C2	C1	C3	102.937	C2	C1	H6	128.620
C2	N4	O5	104.892	C3	C1	H6	128.443
C3	O5	N4	109.010	N4	C2	H7	118.593
O5	C3	H8	115.488

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: TPSSh/6-31G*

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	-0.275
2	C	0.040
3	C	0.137
4	N	-0.163
5	O	-0.316
6	H	0.184
7	H	0.193
8	H	0.201

	x	y	z	Total
	2.559	1.517	0.000	2.974
CHELPG
AIM
ESP

	x	y	z
x	6.030	-0.225	0.000
y	-0.225	6.706	0.000
z	0.000	0.000	2.453

<r²>	76.877
(<r²>)^1/2	8.768

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: TPSSh/6-31G*

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)