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	hartrees
Energy at 0K	-246.126058
Energy at 298.15K
HF Energy	-246.126058
Nuclear repulsion energy	162.323927

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'	3280	3171	0.05	117.97	0.13	0.23
2	A'	3256	3147	0.02	59.78	0.61	0.76
3	A'	3233	3126	1.24	90.53	0.36	0.53
4	A'	1600	1547	9.76	1.98	0.08	0.15
5	A'	1462	1414	30.16	32.25	0.25	0.40
6	A'	1404	1357	7.10	2.21	0.16	0.28
7	A'	1251	1209	5.81	12.66	0.16	0.27
8	A'	1151	1113	22.20	4.37	0.44	0.61
9	A'	1122	1084	9.97	9.67	0.12	0.21
10	A'	1043	1009	6.50	2.77	0.60	0.75
11	A'	936	905	10.27	3.70	0.62	0.76
12	A'	921	890	1.42	0.96	0.61	0.76
13	A'	871	842	24.08	5.47	0.18	0.30
14	A"	920	889	5.07	0.93	0.75	0.86
15	A"	883	854	0.12	0.12	0.75	0.86
16	A"	785	759	57.04	0.20	0.75	0.86
17	A"	650	629	3.07	0.19	0.75	0.86
18	A"	610	590	13.26	0.73	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.122	0.368
C2	0.615	-0.959
C3	0.000	1.124
N4	-0.689	-0.992
O5	-1.091	0.345
H6	2.146	0.694
H7	1.160	-1.890
H8	-0.176	2.186

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4204	1.3535	2.2650	2.2137	1.0743	2.2576	2.2346
C2	1.4204		2.1725	1.3049	2.1480	2.2531	1.0783	3.2435
C3	1.3535	2.1725		2.2258	1.3409	2.1884	3.2296	1.0764
N4	2.2650	1.3049	2.2258		1.3964	3.2986	2.0560	3.2193
O5	2.2137	2.1480	1.3409	1.3964		3.2558	3.1725	2.0557
H6	1.0743	2.2531	2.1884	3.2986	3.2558		2.7653	2.7601
H7	2.2576	1.0783	3.2296	2.0560	3.1725	2.7653		4.2894
H8	2.2346	3.2435	1.0764	3.2193	2.0557	2.7601	4.2894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.352	C1	C2	H7	128.720
C1	C3	O5	110.487	C1	C3	H8	133.425
C2	C1	C3	103.079	C2	C1	H6	128.609
C2	N4	O5	105.294	C3	C1	H6	128.312
C3	O5	N4	108.788	N4	C2	H7	118.928
O5	C3	H8	116.088

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B3LYPultrafine/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	-0.205
2	C	-0.051
3	C	0.044
4	N	-0.072
5	O	-0.112
6	H	0.132
7	H	0.127
8	H	0.138

	x	y	z	Total
	2.529	1.487	0.000	2.934
CHELPG
AIM
ESP

	x	y	z
x	6.563	-0.210	0.000
y	-0.210	7.235	0.000
z	0.000	0.000	3.601

<r²>	76.703
(<r²>)^1/2	8.758

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)