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	hartrees
Energy at 0K	-245.679240
Energy at 298.15K
HF Energy	-245.679240
Nuclear repulsion energy	157.884267

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'	3269	3224	0.10	134.27	0.10	0.19
2	A'	3244	3199	0.39	49.41	0.74	0.85
3	A'	3224	3179	0.94	88.23	0.44	0.61
4	A'	1536	1515	7.00	4.11	0.11	0.20
5	A'	1414	1394	24.23	22.77	0.47	0.63
6	A'	1343	1324	3.71	5.59	0.14	0.24
7	A'	1200	1184	6.08	9.58	0.27	0.43
8	A'	1120	1104	17.77	8.79	0.58	0.73
9	A'	1074	1059	0.81	9.43	0.17	0.30
10	A'	1013	999	16.25	3.77	0.52	0.68
11	A'	902	889	2.95	4.89	0.68	0.81
12	A'	879	867	1.16	1.14	0.56	0.72
13	A'	693	683	13.80	8.31	0.17	0.28
14	A"	891	878	6.31	2.29	0.75	0.86
15	A"	851	839	2.15	0.65	0.75	0.86
16	A"	769	758	71.69	1.26	0.75	0.86
17	A"	612	604	7.04	0.08	0.75	0.86
18	A"	576	568	7.91	1.40	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.133	0.382
C2	0.646	-0.965
C3	0.000	1.158
N4	-0.690	-1.057
O5	-1.133	0.362
H6	2.167	0.710
H7	1.225	-1.886
H8	-0.179	2.229

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4325	1.3732	2.3217	2.2654	1.0848	2.2702	2.2650
C2	1.4325		2.2198	1.3390	2.2193	2.2624	1.0876	3.2988
C3	1.3732	2.2198		2.3197	1.3846	2.2128	3.2817	1.0852
N4	2.3217	1.3390	2.3197		1.4859	3.3585	2.0865	3.3246
O5	2.2654	2.2193	1.3846	1.4859		3.3177	3.2575	2.0963
H6	1.0848	2.2624	2.2128	3.3585	3.3177		2.7617	2.7944
H7	2.2702	1.0876	3.2817	2.0865	3.2575	2.7617		4.3477
H8	2.2650	3.2988	1.0852	3.3246	2.0963	2.7944	4.3477

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	113.757	C1	C2	H7	128.010
C1	C3	O5	110.460	C1	C3	H8	133.908
C2	C1	C3	104.571	C2	C1	H6	127.439
C2	N4	O5	103.438	C3	C1	H6	127.990
C3	O5	N4	107.774	N4	C2	H7	118.233
O5	C3	H8	115.632

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: PBEPBE/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	-0.169
2	C	-0.021
3	C	0.107
4	N	-0.135
5	O	-0.350
6	H	0.171
7	H	0.196
8	H	0.202

	x	y	z	Total
	3.035	1.539	0.000	3.403
CHELPG
AIM
ESP

	x	y	z
x	6.147	-0.220	0.000
y	-0.220	6.936	0.000
z	0.000	0.000	2.205

<r²>	79.889
(<r²>)^1/2	8.938

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: PBEPBE/6-31G

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)