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	hartrees
Energy at 0K	-245.969403
Energy at 298.15K
HF Energy	-245.969403
Nuclear repulsion energy	159.800610

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'	3216	3190	0.67	122.19	0.10	0.19
2	A'	3195	3169	0.65	62.65	0.69	0.82
3	A'	3171	3145	3.14	95.83	0.39	0.56
4	A'	1548	1536	6.80	2.24	0.08	0.15
5	A'	1416	1405	27.06	25.25	0.40	0.57
6	A'	1360	1349	3.02	2.68	0.12	0.21
7	A'	1207	1197	4.29	11.63	0.24	0.39
8	A'	1118	1109	17.49	6.76	0.56	0.72
9	A'	1085	1076	6.88	8.10	0.11	0.20
10	A'	1020	1012	8.43	4.64	0.72	0.84
11	A'	900	892	6.75	4.30	0.68	0.81
12	A'	882	875	1.34	0.89	0.48	0.65
13	A'	781	775	19.20	6.43	0.16	0.27
14	A"	860	853	4.84	2.96	0.75	0.86
15	A"	810	803	0.02	0.41	0.75	0.86
16	A"	751	745	42.01	1.90	0.75	0.86
17	A"	617	612	3.35	0.35	0.75	0.86
18	A"	583	578	10.28	1.21	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.137	0.373
C2	0.629	-0.965
C3	0.000	1.140
N4	-0.697	-1.019
O5	-1.111	0.354
H6	2.172	0.703
H7	1.187	-1.902
H8	-0.185	2.212

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4311	1.3711	2.3021	2.2479	1.0865	2.2754	2.2649
C2	1.4311		2.1971	1.3269	2.1838	2.2720	1.0904	3.2799
C3	1.3711	2.1971		2.2691	1.3611	2.2153	3.2653	1.0880
N4	2.3021	1.3269	2.2691		1.4347	3.3458	2.0804	3.2717
O5	2.2479	2.1838	1.3611	1.4347		3.3015	3.2206	2.0759
H6	1.0865	2.2720	2.2153	3.3458	3.3015		2.7846	2.7990
H7	2.2754	1.0904	3.2653	2.0804	3.2206	2.7846		4.3369
H8	2.2649	3.2799	1.0880	3.2717	2.0759	2.7990	4.3369

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	113.115	C1	C2	H7	128.447
C1	C3	O5	110.718	C1	C3	H8	133.826
C2	C1	C3	103.246	C2	C1	H6	128.440
C2	N4	O5	104.447	C3	C1	H6	128.314
C3	O5	N4	108.475	N4	C2	H7	118.439
O5	C3	H8	115.456

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: BLYP/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	-0.182
2	C	0.068
3	C	0.145
4	N	-0.164
5	O	-0.289
6	H	0.127
7	H	0.143
8	H	0.152

	x	y	z	Total
	2.481	1.459	0.000	2.878
CHELPG
AIM
ESP

	x	y	z
x	6.157	-0.229	0.000
y	-0.229	6.936	0.000
z	0.000	0.000	2.449

<r²>	78.257
(<r²>)^1/2	8.846

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)