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	hartrees
Energy at 0K	-246.069537
Energy at 298.15K
HF Energy	-246.069537
Nuclear repulsion energy	161.526759

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'	3288	3191	0.05	130.17	0.10	0.18
2	A'	3265	3169	0.24	54.60	0.68	0.81
3	A'	3241	3145	0.70	93.21	0.36	0.53
4	A'	1594	1547	10.64	3.95	0.02	0.03
5	A'	1465	1421	31.52	40.46	0.20	0.33
6	A'	1392	1351	5.98	4.64	0.05	0.10
7	A'	1239	1202	5.57	17.12	0.09	0.16
8	A'	1142	1108	22.27	3.82	0.32	0.48
9	A'	1116	1083	8.67	13.03	0.08	0.14
10	A'	1036	1005	7.10	2.63	0.61	0.76
11	A'	929	901	11.70	2.74	0.68	0.81
12	A'	913	886	1.20	0.69	0.57	0.73
13	A'	872	847	24.10	6.24	0.13	0.24
14	A"	900	873	7.44	0.22	0.75	0.86
15	A"	866	840	0.20	0.68	0.75	0.86
16	A"	767	744	61.40	0.09	0.75	0.86
17	A"	643	624	2.27	0.17	0.75	0.86
18	A"	604	586	13.78	0.39	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.129	0.367
C2	0.618	-0.965
C3	0.000	1.130
N4	-0.695	-0.994
O5	-1.095	0.347
H6	2.162	0.695
H7	1.162	-1.906
H8	-0.179	2.200

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4271	1.3629	2.2759	2.2237	1.0835	2.2734	2.2525
C2	1.4271		2.1848	1.3132	2.1571	2.2677	1.0872	3.2645
C3	1.3629	2.1848		2.2351	1.3461	2.2049	3.2515	1.0850
N4	2.2759	1.3132	2.2351		1.3988	3.3189	2.0697	3.2356
O5	2.2237	2.1571	1.3461	1.3988		3.2747	3.1890	2.0672
H6	1.0835	2.2677	2.2049	3.3189	3.2747		2.7870	2.7829
H7	2.2734	1.0872	3.2515	2.0697	3.1890	2.7870		4.3202
H8	2.2525	3.2645	1.0850	3.2356	2.0672	2.7829	4.3202

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.244	C1	C2	H7	128.923
C1	C3	O5	110.337	C1	C3	H8	133.583
C2	C1	C3	103.063	C2	C1	H6	128.656
C2	N4	O5	105.343	C3	C1	H6	128.280
C3	O5	N4	109.013	N4	C2	H7	118.832
O5	C3	H8	116.080

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B3LYP/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	1.131
2	C	0.404
3	C	0.528
4	N	-0.162
5	O	-0.483
6	H	-0.537
7	H	-0.406
8	H	-0.474

	x	y	z	Total
	2.648	1.509	0.000	3.047
CHELPG
AIM
ESP

	x	y	z
x	7.209	-0.092	0.000
y	-0.092	7.902	0.000
z	0.000	0.000	4.531

<r²>	77.547
(<r²>)^1/2	8.806

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)