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	hartrees
Energy at 0K	-245.893889
Energy at 298.15K
HF Energy	-245.893889
Nuclear repulsion energy	156.975614

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'	3246	3221	0.05	138.70	0.11	0.19
2	A'	3222	3197	0.34	55.23	0.73	0.84
3	A'	3199	3175	1.62	92.51	0.43	0.60
4	A'	1522	1511	6.82	4.13	0.11	0.20
5	A'	1390	1380	24.86	23.44	0.49	0.66
6	A'	1337	1327	2.78	6.05	0.16	0.28
7	A'	1194	1185	6.00	9.70	0.26	0.41
8	A'	1118	1109	15.16	9.71	0.60	0.75
9	A'	1058	1050	1.14	8.64	0.17	0.29
10	A'	996	989	16.56	4.00	0.43	0.60
11	A'	899	893	3.80	5.11	0.66	0.80
12	A'	865	859	1.55	1.16	0.54	0.70
13	A'	645	640	13.28	8.74	0.17	0.29
14	A"	885	878	5.39	2.75	0.75	0.86
15	A"	844	838	1.38	0.72	0.75	0.86
16	A"	764	758	61.52	1.53	0.75	0.86
17	A"	604	600	8.50	0.06	0.75	0.86
18	A"	561	557	5.85	1.43	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.134	0.386
C2	0.651	-0.969
C3	0.000	1.164
N4	-0.686	-1.073
O5	-1.142	0.370
H6	2.167	0.714
H7	1.237	-1.885
H8	-0.173	2.235

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4380	1.3754	2.3328	2.2760	1.0845	2.2730	2.2644
C2	1.4380		2.2302	1.3416	2.2379	2.2652	1.0876	3.3082
C3	1.3754	2.2302		2.3404	1.3910	2.2137	3.2906	1.0848
N4	2.3328	1.3416	2.3404		1.5136	3.3673	2.0879	3.3481
O5	2.2760	2.2379	1.3910	1.5136		3.3273	3.2782	2.1019
H6	1.0845	2.2652	2.2137	3.3673	3.3273		2.7604	2.7911
H7	2.2730	1.0876	3.2906	2.0879	3.2782	2.7604		4.3547
H8	2.2644	3.3082	1.0848	3.3481	2.1019	2.7911	4.3547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	114.080	C1	C2	H7	127.774
C1	C3	O5	110.717	C1	C3	H8	133.635
C2	C1	C3	104.858	C2	C1	H6	127.241
C2	N4	O5	103.056	C3	C1	H6	127.901
C3	O5	N4	107.289	N4	C2	H7	118.146
O5	C3	H8	115.647

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	-0.112
2	C	0.005
3	C	0.127
4	N	-0.134
5	O	-0.345
6	H	0.132
7	H	0.160
8	H	0.166

	x	y	z	Total
	3.067	1.501	0.000	3.415
CHELPG
AIM
ESP

	x	y	z
x	6.201	-0.243	0.000
y	-0.243	7.030	0.000
z	0.000	0.000	2.173

<r²>	80.626
(<r²>)^1/2	8.979

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)