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	hartrees
Energy at 0K	-246.006155
Energy at 298.15K
HF Energy	-246.006155
Nuclear repulsion energy	159.586769

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'	3205	3199	0.06	147.49	0.10	0.18
2	A'	3183	3177	0.07	64.35	0.68	0.81
3	A'	3158	3152	0.90	101.81	0.36	0.53
4	A'	1524	1521	8.80	5.72	0.01	0.01
5	A'	1401	1399	27.42	33.19	0.24	0.39
6	A'	1337	1335	3.52	6.43	0.02	0.04
7	A'	1188	1186	3.70	18.21	0.08	0.15
8	A'	1096	1094	20.39	6.77	0.28	0.44
9	A'	1066	1064	8.02	11.64	0.04	0.08
10	A'	1003	1001	11.34	2.94	0.73	0.84
11	A'	896	894	7.71	2.79	0.74	0.85
12	A'	875	873	1.31	0.49	0.52	0.68
13	A'	766	764	18.75	6.96	0.12	0.22
14	A"	854	853	7.99	0.17	0.75	0.86
15	A"	814	813	0.27	0.51	0.75	0.86
16	A"	733	732	59.60	0.07	0.75	0.86
17	A"	616	614	3.38	0.14	0.75	0.86
18	A"	581	580	12.18	0.37	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.137	0.371
C2	0.629	-0.970
C3	0.000	1.143
N4	-0.698	-1.018
O5	-1.111	0.356
H6	2.176	0.703
H7	1.185	-1.912
H8	-0.181	2.220

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4341	1.3741	2.3014	2.2483	1.0903	2.2842	2.2698
C2	1.4341		2.2046	1.3274	2.1879	2.2781	1.0942	3.2907
C3	1.3741	2.2046		2.2712	1.3619	2.2197	3.2771	1.0917
N4	2.3014	1.3274	2.2712		1.4353	3.3492	2.0839	3.2791
O5	2.2483	2.1879	1.3619	1.4353		3.3052	3.2277	2.0832
H6	1.0903	2.2781	2.2197	3.3492	3.3052		2.7967	2.8022
H7	2.2842	1.0942	3.2771	2.0839	3.2277	2.7967		4.3519
H8	2.2698	3.2907	1.0917	3.2791	2.0832	2.8022	4.3519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.832	C1	C2	H7	128.736
C1	C3	O5	110.524	C1	C3	H8	133.692
C2	C1	C3	103.430	C2	C1	H6	128.439
C2	N4	O5	104.666	C3	C1	H6	128.130
C3	O5	N4	108.547	N4	C2	H7	118.432
O5	C3	H8	115.784

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: BLYP/aug-cc-pVDZ

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	1.313
2	C	0.417
3	C	0.524
4	N	-0.176
5	O	-0.416
6	H	-0.616
7	H	-0.488
8	H	-0.558

	x	y	z	Total
	2.620	1.481	0.000	3.009
CHELPG
AIM
ESP

	x	y	z
x	7.563	-0.065	0.000
y	-0.065	8.361	0.000
z	0.000	0.000	4.693

<r²>	79.100
(<r²>)^1/2	8.894

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)