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	hartrees
Energy at 0K	-245.955172
Energy at 298.15K
HF Energy	-245.955172
Nuclear repulsion energy	162.902171

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'	3330	3186	0.24	124.71	0.12	0.21
2	A'	3307	3163	0.22	51.74	0.69	0.82
3	A'	3287	3144	0.82	93.72	0.40	0.57
4	A'	1635	1564	11.47	2.55	0.04	0.07
5	A'	1504	1439	34.68	39.98	0.22	0.36
6	A'	1425	1363	6.06	3.66	0.11	0.20
7	A'	1268	1213	8.82	14.90	0.13	0.22
8	A'	1182	1130	17.02	1.57	0.50	0.67
9	A'	1147	1098	9.54	14.16	0.11	0.19
10	A'	1057	1011	4.98	2.91	0.60	0.75
11	A'	953	911	37.63	5.27	0.15	0.26
12	A'	927	887	4.21	2.61	0.63	0.77
13	A'	920	880	2.57	2.28	0.70	0.82
14	A"	917	877	6.89	0.64	0.75	0.86
15	A"	881	842	0.01	0.46	0.75	0.86
16	A"	788	753	68.63	0.01	0.75	0.86
17	A"	653	624	1.05	0.38	0.75	0.86
18	A"	608	582	14.72	0.60	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.125	0.364
C2	0.611	-0.957
C3	0.000	1.121
N4	-0.694	-0.980
O5	-1.084	0.340
H6	2.150	0.690
H7	1.148	-1.895
H8	-0.185	2.183

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4173	1.3556	2.2616	2.2083	1.0766	2.2586	2.2414
C2	1.4173		2.1661	1.3061	2.1344	2.2547	1.0799	3.2396
C3	1.3556	2.1661		2.2126	1.3358	2.1931	3.2264	1.0781
N4	2.2616	1.3061	2.2126		1.3759	3.2991	2.0569	3.2036
O5	2.2083	2.1344	1.3358	1.3759		3.2531	3.1578	2.0505
H6	1.0766	2.2547	2.1931	3.2991	3.2531		2.7726	2.7717
H7	2.2586	1.0799	3.2264	2.0569	3.1578	2.7726		4.2898
H8	2.2414	3.2396	1.0781	3.2036	2.0505	2.7717	4.2898

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.224	C1	C2	H7	128.989
C1	C3	O5	110.274	C1	C3	H8	133.829
C2	C1	C3	102.717	C2	C1	H6	128.881
C2	N4	O5	105.431	C3	C1	H6	128.402
C3	O5	N4	109.354	N4	C2	H7	118.787
O5	C3	H8	115.897

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B1B95/6-31+G**

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	-0.009
2	C	-0.134
3	C	-0.099
4	N	-0.261
5	O	-0.021
6	H	0.172
7	H	0.175
8	H	0.178

	x	y	z	Total
	2.674	1.588	0.000	3.110
CHELPG
AIM
ESP

	x	y	z
x	6.736	-0.102	0.000
y	-0.102	7.245	0.000
z	0.000	0.000	3.955

<r²>	76.377
(<r²>)^1/2	8.739

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)