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	hartrees
Energy at 0K	-245.985636
Energy at 298.15K
HF Energy	-245.985636
Nuclear repulsion energy	160.322933

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'	3212	3194	0.38	114.03	0.11	0.20
2	A'	3185	3167	0.22	63.32	0.60	0.75
3	A'	3165	3147	1.88	92.17	0.39	0.56
4	A'	1534	1525	6.62	2.09	0.07	0.14
5	A'	1401	1393	25.75	24.59	0.33	0.50
6	A'	1349	1342	4.40	2.30	0.10	0.18
7	A'	1200	1193	3.99	12.38	0.20	0.34
8	A'	1116	1110	18.24	5.82	0.58	0.74
9	A'	1081	1076	6.06	9.17	0.08	0.16
10	A'	1018	1012	8.51	4.30	0.71	0.83
11	A'	902	897	7.45	3.72	0.66	0.79
12	A'	886	881	1.46	0.77	0.48	0.65
13	A'	794	790	17.56	5.91	0.14	0.24
14	A"	873	869	4.31	2.03	0.75	0.86
15	A"	817	813	0.10	0.22	0.75	0.86
16	A"	763	758	40.21	1.33	0.75	0.86
17	A"	624	621	3.85	0.33	0.75	0.86
18	A"	588	585	9.00	1.03	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.134	0.371
C2	0.627	-0.965
C3	0.000	1.136
N4	-0.697	-1.012
O5	-1.107	0.353
H6	2.166	0.702
H7	1.182	-1.900
H8	-0.185	2.205

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4287	1.3683	2.2946	2.2414	1.0833	2.2714	2.2599
C2	1.4287		2.1921	1.3244	2.1777	2.2685	1.0876	3.2724
C3	1.3683	2.1921		2.2580	1.3557	2.2089	3.2579	1.0854
N4	2.2946	1.3244	2.2580		1.4254	3.3365	2.0778	3.2578
O5	2.2414	2.1777	1.3557	1.4254		3.2913	3.2116	2.0690
H6	1.0833	2.2685	2.2089	3.3365	3.2913		2.7820	2.7906
H7	2.2714	1.0876	3.2579	2.0778	3.2116	2.7820		4.3270
H8	2.2599	3.2724	1.0854	3.2578	2.0690	2.7906	4.3270

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.858	C1	C2	H7	128.517
C1	C3	O5	110.735	C1	C3	H8	133.815
C2	C1	C3	103.186	C2	C1	H6	128.612
C2	N4	O5	104.678	C3	C1	H6	128.202
C3	O5	N4	108.543	N4	C2	H7	118.625
O5	C3	H8	115.450

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: BLYP/6-31G(2df,p)

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	-0.214
2	C	0.063
3	C	0.074
4	N	-0.157
5	O	-0.111
6	H	0.100
7	H	0.114
8	H	0.132

	x	y	z	Total
	2.372	1.449	0.000	2.780
CHELPG
AIM
ESP

	x	y	z
x	6.312	-0.214	0.000
y	-0.214	7.136	0.000
z	0.000	0.000	2.948

<r²>	77.842
(<r²>)^1/2	8.823

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)