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	hartrees
Energy at 0K	-245.972091
Energy at 298.15K
HF Energy	-245.972091
Nuclear repulsion energy	161.340397

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'	3232	3187	0.61	127.62	0.13	0.23
2	A'	3207	3162	0.25	67.91	0.59	0.74
3	A'	3184	3139	2.40	95.02	0.37	0.54
4	A'	1550	1528	8.49	3.16	0.06	0.12
5	A'	1421	1401	26.87	27.34	0.29	0.45
6	A'	1363	1344	4.22	3.73	0.08	0.14
7	A'	1212	1195	4.09	14.45	0.14	0.24
8	A'	1117	1101	20.26	5.81	0.42	0.59
9	A'	1094	1078	7.86	8.46	0.08	0.15
10	A'	1021	1007	10.01	3.16	0.72	0.84
11	A'	918	905	7.33	3.87	0.65	0.79
12	A'	900	887	1.18	0.60	0.50	0.67
13	A'	806	795	19.78	5.27	0.15	0.26
14	A"	878	866	5.52	0.87	0.75	0.86
15	A"	836	824	0.25	0.05	0.75	0.86
16	A"	756	746	54.78	0.27	0.75	0.86
17	A"	633	624	2.90	0.21	0.75	0.86
18	A"	596	587	12.44	0.67	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.128	0.368
C2	0.622	-0.961
C3	0.000	1.131
N4	-0.693	-1.002
O5	-1.099	0.348
H6	2.155	0.696
H7	1.171	-1.894
H8	-0.179	2.197

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4220	1.3615	2.2781	2.2268	1.0787	2.2623	2.2476
C2	1.4220		2.1826	1.3153	2.1626	2.2578	1.0827	3.2577
C3	1.3615	2.1826		2.2424	1.3493	2.1984	3.2438	1.0806
N4	2.2781	1.3153	2.2424		1.4100	3.3157	2.0668	3.2393
O5	2.2268	2.1626	1.3493	1.4100		3.2727	3.1912	2.0644
H6	1.0787	2.2578	2.1984	3.3157	3.2727		2.7707	2.7748
H7	2.2623	1.0827	3.2438	2.0668	3.1912	2.7707		4.3078
H8	2.2476	3.2577	1.0806	3.2393	2.0644	2.7748	4.3078

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.602	C1	C2	H7	128.660
C1	C3	O5	110.465	C1	C3	H8	133.640
C2	C1	C3	103.255	C2	C1	H6	128.558
C2	N4	O5	104.980	C3	C1	H6	128.188
C3	O5	N4	108.699	N4	C2	H7	118.738
O5	C3	H8	115.896

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B97D3/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	-0.186
2	C	-0.028
3	C	0.052
4	N	-0.084
5	O	-0.087
6	H	0.112
7	H	0.105
8	H	0.117

	x	y	z	Total
	2.429	1.459	0.000	2.834
CHELPG
AIM
ESP

	x	y	z
x	6.734	-0.180	0.000
y	-0.180	7.500	0.000
z	0.000	0.000	3.656

<r²>	77.283
(<r²>)^1/2	8.791

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)