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	hartrees
Energy at 0K	-246.051858
Energy at 298.15K
HF Energy	-246.051858
Nuclear repulsion energy	161.674013

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'	3287	3189	0.05	119.82	0.11	0.20
2	A'	3263	3165	0.06	59.76	0.66	0.79
3	A'	3239	3142	1.14	94.41	0.38	0.55
4	A'	1604	1556	8.94	1.68	0.07	0.13
5	A'	1472	1428	30.01	29.80	0.31	0.47
6	A'	1396	1354	5.93	2.43	0.19	0.32
7	A'	1237	1200	7.39	12.21	0.23	0.37
8	A'	1143	1109	21.34	2.79	0.71	0.83
9	A'	1122	1088	8.18	10.17	0.18	0.31
10	A'	1034	1003	6.75	4.61	0.67	0.80
11	A'	930	902	10.89	4.34	0.63	0.78
12	A'	914	887	0.54	1.01	0.46	0.63
13	A'	886	860	24.69	4.77	0.16	0.28
14	A"	907	880	3.90	1.98	0.75	0.86
15	A"	868	842	0.11	0.29	0.75	0.86
16	A"	781	758	45.58	1.30	0.75	0.86
17	A"	648	628	2.53	0.37	0.75	0.86
18	A"	608	590	12.39	1.17	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.131	0.367
C2	0.616	-0.963
C3	0.000	1.128
N4	-0.697	-0.991
O5	-1.093	0.344
H6	2.165	0.696
H7	1.161	-1.907
H8	-0.185	2.200

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4268	1.3629	2.2772	2.2239	1.0853	2.2745	2.2557
C2	1.4268		2.1804	1.3133	2.1519	2.2701	1.0894	3.2628
C3	1.3629	2.1804		2.2308	1.3450	2.2078	3.2494	1.0873
N4	2.2772	1.3133	2.2308		1.3927	3.3223	2.0711	3.2313
O5	2.2239	2.1519	1.3450	1.3927		3.2770	3.1853	2.0656
H6	1.0853	2.2701	2.2078	3.3223	3.2770		2.7902	2.7899
H7	2.2745	1.0894	3.2494	2.0711	3.1853	2.7902		4.3214
H8	2.2557	3.2628	1.0873	3.2313	2.0656	2.7899	4.3214

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.347	C1	C2	H7	128.870
C1	C3	O5	110.418	C1	C3	H8	133.731
C2	C1	C3	102.788	C2	C1	H6	128.775
C2	N4	O5	105.319	C3	C1	H6	128.437
C3	O5	N4	109.128	N4	C2	H7	118.783
O5	C3	H8	115.851

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B3LYPultrafine/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	-0.124
2	C	0.134
3	C	0.209
4	N	-0.103
5	O	-0.141
6	H	-0.009
7	H	0.011
8	H	0.024

	x	y	z	Total
	2.383	1.430	0.000	2.779
CHELPG
AIM
ESP

	x	y	z
x	6.095	-0.287	0.000
y	-0.287	6.848	0.000
z	0.000	0.000	2.671

<r²>	77.043
(<r²>)^1/2	8.777

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)