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	hartrees
Energy at 0K	-245.936474
Energy at 298.15K
HF Energy	-245.635112
Nuclear repulsion energy	162.172507

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'	3306	3172	0.05	119.25	0.13	0.22
2	A'	3282	3149	0.09	54.58	0.63	0.77
3	A'	3262	3130	0.82	89.40	0.37	0.54
4	A'	1591	1526	8.51	2.83	0.06	0.11
5	A'	1460	1401	30.61	28.49	0.28	0.44
6	A'	1405	1347	5.47	2.68	0.09	0.16
7	A'	1247	1197	5.07	12.99	0.13	0.23
8	A'	1158	1111	22.32	3.42	0.50	0.66
9	A'	1127	1081	6.98	10.74	0.11	0.19
10	A'	1049	1006	6.72	2.95	0.65	0.79
11	A'	934	896	9.96	3.96	0.57	0.73
12	A'	917	879	1.17	1.04	0.55	0.71
13	A'	873	838	22.29	6.08	0.17	0.29
14	A"	917	880	5.42	0.81	0.75	0.86
15	A"	879	844	0.19	0.12	0.75	0.86
16	A"	788	756	59.01	0.17	0.75	0.86
17	A"	650	623	2.76	0.20	0.75	0.86
18	A"	612	587	13.06	0.68	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.124	0.366
C2	0.618	-0.959
C3	0.000	1.125
N4	-0.691	-0.993
O5	-1.093	0.345
H6	2.146	0.694
H7	1.160	-1.889
H8	-0.178	2.185

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4182	1.3560	2.2678	2.2172	1.0731	2.2556	2.2367
C2	1.4182		2.1732	1.3101	2.1516	2.2506	1.0767	3.2428
C3	1.3560	2.1732		2.2274	1.3424	2.1887	3.2293	1.0749
N4	2.2678	1.3101	2.2274		1.3971	3.3009	2.0572	3.2186
O5	2.2172	2.1516	1.3424	1.3971		3.2577	3.1733	2.0543
H6	1.0731	2.2506	2.1887	3.3009	3.2577		2.7648	2.7611
H7	2.2556	1.0767	3.2293	2.0572	3.1733	2.7648		4.2880
H8	2.2367	3.2428	1.0749	3.2186	2.0543	2.7611	4.2880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.382	C1	C2	H7	128.884
C1	C3	O5	110.507	C1	C3	H8	133.550
C2	C1	C3	103.112	C2	C1	H6	128.679
C2	N4	O5	105.221	C3	C1	H6	128.210
C3	O5	N4	108.779	N4	C2	H7	118.734
O5	C3	H8	115.943

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B2PLYP/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	-0.225
2	C	-0.084
3	C	0.008
4	N	-0.069
5	O	-0.098
6	H	0.158
7	H	0.150
8	H	0.160

	x	y	z	Total
	2.512	1.489	0.000	2.920
CHELPG
AIM
ESP

	x	y	z
x	6.536	-0.207	0.001
y	-0.207	7.203	0.000
z	0.001	0.000	3.592

<r²>	76.840
(<r²>)^1/2	8.766

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)