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	hartrees
Energy at 0K	-246.007677
Energy at 298.15K
HF Energy	-246.007677
Nuclear repulsion energy	159.620874

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'	3206	3206	0.07	148.00	0.10	0.18
2	A'	3184	3184	0.06	62.81	0.70	0.82
3	A'	3161	3161	0.93	102.49	0.37	0.54
4	A'	1525	1525	8.83	5.62	0.01	0.01
5	A'	1402	1402	27.40	33.40	0.24	0.39
6	A'	1339	1339	3.34	6.47	0.02	0.04
7	A'	1190	1190	3.97	18.30	0.08	0.14
8	A'	1098	1098	19.58	7.48	0.24	0.39
9	A'	1067	1067	8.27	11.72	0.04	0.07
10	A'	1005	1005	11.51	2.78	0.74	0.85
11	A'	896	896	7.57	2.59	0.74	0.85
12	A'	876	876	1.34	0.49	0.54	0.70
13	A'	767	767	18.63	7.26	0.12	0.21
14	A"	871	871	7.22	0.17	0.75	0.86
15	A"	831	831	0.42	0.57	0.75	0.86
16	A"	739	739	60.08	0.08	0.75	0.86
17	A"	617	617	3.34	0.14	0.75	0.86
18	A"	583	583	11.78	0.39	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.137	0.371
C2	0.629	-0.970
C3	0.000	1.143
N4	-0.697	-1.018
O5	-1.111	0.356
H6	2.174	0.703
H7	1.184	-1.911
H8	-0.180	2.219

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4342	1.3740	2.3009	2.2479	1.0893	2.2830	2.2687
C2	1.4342		2.2046	1.3271	2.1877	2.2775	1.0929	3.2896
C3	1.3740	2.2046		2.2709	1.3614	2.2185	3.2758	1.0905
N4	2.3009	1.3271	2.2709		1.4353	3.3479	2.0828	3.2777
O5	2.2479	2.1877	1.3614	1.4353		3.3037	3.2264	2.0819
H6	1.0893	2.2775	2.2185	3.3479	3.3037		2.7953	2.8003
H7	2.2830	1.0929	3.2758	2.0828	3.2264	2.7953		4.3494
H8	2.2687	3.2896	1.0905	3.2777	2.0819	2.8003	4.3494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.820	C1	C2	H7	128.718
C1	C3	O5	110.523	C1	C3	H8	133.690
C2	C1	C3	103.434	C2	C1	H6	128.462
C2	N4	O5	104.672	C3	C1	H6	128.105
C3	O5	N4	108.551	N4	C2	H7	118.462
O5	C3	H8	115.787

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: BLYP/daug-cc-pVDZ

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	4.607
2	C	-0.946
3	C	-0.560
4	N	0.487
5	O	-0.204
6	H	-1.376
7	H	-1.084
8	H	-0.925

	x	y	z	Total
	2.612	1.478	0.000	3.001
CHELPG
AIM
ESP

	x	y	z
x	7.606	-0.057	0.000
y	-0.057	8.404	0.000
z	0.000	0.000	4.746

<r²>	79.070
(<r²>)^1/2	8.892

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: BLYP/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)