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	hartrees
Energy at 0K	-244.588494
Energy at 298.15K
HF Energy	-244.588494
Nuclear repulsion energy	164.419278

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'	3485	3131	0.80	107.76	0.10	0.19
2	A'	3463	3112	0.68	39.36	0.73	0.85
3	A'	3443	3094	5.00	87.25	0.42	0.59
4	A'	1802	1619	17.98	1.63	0.75	0.86
5	A'	1636	1470	50.23	37.55	0.26	0.41
6	A'	1545	1388	18.84	2.50	0.75	0.86
7	A'	1387	1246	9.92	10.74	0.38	0.55
8	A'	1282	1152	21.08	3.75	0.32	0.49
9	A'	1226	1101	12.77	12.13	0.36	0.53
10	A'	1119	1005	2.62	1.88	0.24	0.39
11	A'	1044	938	61.99	5.28	0.15	0.27
12	A'	1010	908	7.29	4.09	0.75	0.86
13	A'	999	898	1.17	1.94	0.56	0.72
14	A"	1046	940	2.47	2.93	0.75	0.86
15	A"	1030	926	0.07	0.85	0.75	0.86
16	A"	876	787	56.49	1.08	0.75	0.86
17	A"	703	632	4.06	0.26	0.75	0.86
18	A"	648	582	20.45	2.01	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.117	0.370
C2	0.596	-0.960
C3	0.000	1.110
N4	-0.686	-0.968
O5	-1.070	0.337
H6	2.136	0.691
H7	1.128	-1.889
H8	-0.178	2.164

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4282	1.3403	2.2454	2.1878	1.0682	2.2589	2.2131
C2	1.4282		2.1538	1.2815	2.1109	2.2579	1.0711	3.2184
C3	1.3403	2.1538		2.1886	1.3204	2.1767	3.2043	1.0692
N4	2.2454	1.2815	2.1886		1.3605	3.2736	2.0342	3.1736
O5	2.1878	2.1109	1.3204	1.3605		3.2258	3.1284	2.0339
H6	1.0682	2.2579	2.1767	3.2736	3.2258		2.7701	2.7431
H7	2.2589	1.0711	3.2043	2.0342	3.1284	2.7701		4.2586
H8	2.2131	3.2184	1.0692	3.1736	2.0339	2.7431	4.2586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.810	C1	C2	H7	128.766
C1	C3	O5	110.622	C1	C3	H8	133.097
C2	C1	C3	102.101	C2	C1	H6	128.930
C2	N4	O5	106.029	C3	C1	H6	128.970
C3	O5	N4	109.438	N4	C2	H7	119.423
O5	C3	H8	116.281

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: HF/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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	x	y	Total
	2.878	1.567	3.277
CHELPG	2.799	1.531	3.190
AIM	-2.971	-0.117	2.973
ESP	2.823	1.547	3.219

Number	Element	Mulliken
1	C	-0.381
2	C	0.047
3	C	0.204
4	N	-0.134
5	O	-0.433
6	H	0.230
7	H	0.230
8	H	0.237

	x	y	z
x	5.770	-0.357	0.000
y	-0.357	6.041	0.000
z	0.000	0.000	2.375

<r²>	75.208
(<r²>)^1/2	8.672

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)