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	hartrees
Energy at 0K	-43.384773
Energy at 298.15K
HF Energy	-43.384773
Nuclear repulsion energy	83.206831

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'	3525	3177	0.79	117.78	0.19	0.32
2	A'	3498	3153	0.03	33.58	0.63	0.78
3	A'	3483	3140	3.05	79.56	0.47	0.64
4	A'	1731	1560	16.94	3.21	0.52	0.68
5	A'	1585	1429	50.50	50.97	0.25	0.40
6	A'	1497	1350	5.97	4.42	0.24	0.38
7	A'	1354	1220	12.31	9.19	0.38	0.56
8	A'	1244	1121	22.29	11.28	0.25	0.40
9	A'	1159	1044	17.28	10.51	0.34	0.50
10	A'	1124	1013	5.55	2.65	0.08	0.15
11	A'	1007	908	17.76	8.52	0.59	0.74
12	A'	979	883	23.62	2.25	0.49	0.66
13	A'	960	865	32.43	11.19	0.37	0.54
14	A"	1058	953	0.83	2.70	0.75	0.86
15	A"	1029	928	1.07	5.33	0.75	0.86
16	A"	900	811	96.49	1.38	0.75	0.86
17	A"	683	616	8.17	0.01	0.75	0.86
18	A"	623	561	17.20	3.20	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.132	0.381
C2	0.618	-0.979
C3	0.000	1.149
N4	-0.694	-1.007
O5	-1.099	0.343
H6	2.153	0.697
H7	1.165	-1.901
H8	-0.175	2.204

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4532	1.3684	2.2934	2.2310	1.0686	2.2814	2.2440
C2	1.4532		2.2160	1.3124	2.1670	2.2719	1.0715	3.2806
C3	1.3684	2.2160		2.2653	1.3625	2.1999	3.2645	1.0696
N4	2.2934	1.3124	2.2653		1.4100	3.3176	2.0619	3.2532
O5	2.2310	2.1670	1.3625	1.4100		3.2706	3.1870	2.0774
H6	1.0686	2.2719	2.1999	3.3176	3.2706		2.7789	2.7738
H7	2.2814	1.0715	3.2645	2.0619	3.1870	2.7789		4.3181
H8	2.2440	3.2806	1.0696	3.2532	2.0774	2.7738	4.3181

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.949	C1	C2	H7	128.648
C1	C3	O5	109.563	C1	C3	H8	133.611
C2	C1	C3	103.470	C2	C1	H6	127.908
C2	N4	O5	105.441	C3	C1	H6	128.621
C3	O5	N4	109.577	N4	C2	H7	119.403
O5	C3	H8	116.826

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: HF/CEP-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	0.019
2	C	-0.472
3	C	-0.249
4	N	0.130
5	O	-0.262
6	H	0.306
7	H	0.262
8	H	0.267

	x	y	z	Total
	3.793	1.676	0.000	4.147
CHELPG
AIM
ESP

	x	y	z
x	5.991	-0.418	0.000
y	-0.418	6.272	0.000
z	0.000	0.000	2.632

<r²>	64.756
(<r²>)^1/2	8.047

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)