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	hartrees
Energy at 0K	-246.064022
Energy at 298.15K
HF Energy	-246.064022
Nuclear repulsion energy	160.389402

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'	3200	3191	0.33	131.98	0.13	0.23
2	A'	3176	3167	0.06	70.30	0.61	0.76
3	A'	3152	3142	1.58	97.99	0.37	0.54
4	A'	1533	1528	7.86	3.00	0.06	0.12
5	A'	1401	1397	26.59	27.38	0.30	0.46
6	A'	1350	1346	4.26	3.26	0.08	0.16
7	A'	1200	1197	3.98	13.04	0.15	0.26
8	A'	1108	1104	19.43	6.60	0.42	0.59
9	A'	1071	1068	9.03	8.77	0.07	0.14
10	A'	1012	1009	10.67	3.09	0.72	0.84
11	A'	904	901	7.23	3.88	0.67	0.80
12	A'	883	881	1.66	0.62	0.49	0.66
13	A'	761	758	18.04	6.21	0.16	0.27
14	A"	874	871	5.46	0.99	0.75	0.86
15	A"	832	830	0.19	0.05	0.75	0.86
16	A"	751	749	53.91	0.36	0.75	0.86
17	A"	622	620	4.34	0.16	0.75	0.86
18	A"	587	585	11.05	0.74	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.130	0.372
C2	0.627	-0.963
C3	0.000	1.136
N4	-0.691	-1.017
O5	-1.109	0.355
H6	2.159	0.701
H7	1.183	-1.895
H8	-0.177	2.204

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4269	1.3640	2.2897	2.2386	1.0807	2.2671	2.2506
C2	1.4269		2.1912	1.3184	2.1793	2.2625	1.0849	3.2680
C3	1.3640	2.1912		2.2614	1.3565	2.2024	3.2537	1.0826
N4	2.2897	1.3184	2.2614		1.4342	3.3276	2.0692	3.2620
O5	2.2386	2.1793	1.3565	1.4342		3.2861	3.2114	2.0709
H6	1.0807	2.2625	2.2024	3.3276	3.2861		2.7732	2.7777
H7	2.2671	1.0849	3.2537	2.0692	3.2114	2.7732		4.3187
H8	2.2506	3.2680	1.0826	3.2620	2.0709	2.7777	4.3187

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.978	C1	C2	H7	128.489
C1	C3	O5	110.740	C1	C3	H8	133.492
C2	C1	C3	103.439	C2	C1	H6	128.391
C2	N4	O5	104.618	C3	C1	H6	128.170
C3	O5	N4	108.226	N4	C2	H7	118.534
O5	C3	H8	115.768

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: BLYP/cc-pVTZ

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	-0.179
2	C	-0.030
3	C	0.058
4	N	-0.075
5	O	-0.108
6	H	0.110
7	H	0.106
8	H	0.117

	x	y	z	Total
	2.484	1.449	0.000	2.876
CHELPG
AIM
ESP

	x	y	z
x	6.803	-0.198	0.000
y	-0.198	7.596	0.000
z	0.000	0.000	3.653

<r²>	78.186
(<r²>)^1/2	8.842

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)