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	hartrees
Energy at 0K	-44.500057
Energy at 298.15K
HF Energy	-44.500057
Nuclear repulsion energy	82.350795

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'	3307	3307	0.71	113.76	0.11	0.20
2	A'	3279	3279	0.34	39.35	0.71	0.83
3	A'	3264	3264	2.19	82.71	0.42	0.59
4	A'	1579	1579	9.05	2.90	0.12	0.21
5	A'	1447	1447	34.11	40.41	0.36	0.53
6	A'	1383	1383	3.16	6.92	0.10	0.17
7	A'	1241	1241	10.12	11.66	0.19	0.32
8	A'	1153	1153	26.04	7.90	0.40	0.57
9	A'	1096	1096	6.05	11.16	0.13	0.23
10	A'	1053	1053	11.21	3.16	0.72	0.84
11	A'	932	932	7.87	6.34	0.62	0.77
12	A'	904	904	0.19	1.75	0.51	0.68
13	A'	865	865	30.57	9.40	0.19	0.32
14	A"	928	928	2.91	2.15	0.75	0.86
15	A"	902	902	4.37	0.34	0.75	0.86
16	A"	808	808	94.47	0.32	0.75	0.86
17	A"	630	630	4.68	0.01	0.75	0.86
18	A"	590	590	10.18	1.18	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.134	0.382
C2	0.639	-0.972
C3	0.000	1.156
N4	-0.696	-1.030
O5	-1.118	0.349
H6	2.162	0.707
H7	1.197	-1.898
H8	-0.184	2.218

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4421	1.3731	2.3120	2.2529	1.0780	2.2809	2.2607
C2	1.4421		2.2220	1.3366	2.1987	2.2668	1.0804	3.2952
C3	1.3731	2.2220		2.2942	1.3790	2.2086	3.2797	1.0784
N4	2.3120	1.3366	2.2942		1.4423	3.3448	2.0820	3.2886
O5	2.2529	2.1987	1.3790	1.4423		3.3002	3.2259	2.0897
H6	1.0780	2.2668	2.2086	3.3448	3.3002		2.7777	2.7917
H7	2.2809	1.0804	3.2797	2.0820	3.2259	2.7777		4.3417
H8	2.2607	3.2952	1.0784	3.2886	2.0897	2.7917	4.3417

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.567	C1	C2	H7	128.868
C1	C3	O5	109.894	C1	C3	H8	134.140
C2	C1	C3	104.213	C2	C1	H6	127.592
C2	N4	O5	104.536	C3	C1	H6	128.195
C3	O5	N4	108.790	N4	C2	H7	118.565
O5	C3	H8	115.965

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: wB97X-D/CEP-121G

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	-0.047
2	C	-0.338
3	C	-0.150
4	N	0.080
5	O	-0.192
6	H	0.219
7	H	0.210
8	H	0.218

	x	y	z	Total
	3.305	1.634	0.000	3.687
CHELPG
AIM
ESP

	x	y	z
x	6.450	-0.287	0.000
y	-0.287	7.038	0.000
z	0.000	0.000	3.161

<r²>	65.253
(<r²>)^1/2	8.078

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: wB97X-D/CEP-121G

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)