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	hartrees
Energy at 0K	-245.987429
Energy at 298.15K
HF Energy	-245.987429
Nuclear repulsion energy	159.659332

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'	3214	3197	0.09	146.44	0.12	0.21
2	A'	3193	3176	0.04	64.97	0.72	0.84
3	A'	3169	3153	1.17	102.86	0.40	0.57
4	A'	1534	1526	9.45	4.84	0.00	0.01
5	A'	1408	1400	28.90	34.32	0.28	0.44
6	A'	1348	1340	3.25	5.51	0.04	0.08
7	A'	1199	1193	4.95	15.85	0.10	0.19
8	A'	1108	1102	20.67	6.68	0.31	0.48
9	A'	1074	1069	8.92	11.65	0.05	0.09
10	A'	1013	1007	11.12	2.84	0.72	0.84
11	A'	897	893	6.73	3.73	0.74	0.85
12	A'	877	872	0.76	0.68	0.50	0.67
13	A'	770	766	21.00	7.04	0.15	0.26
14	A"	863	858	6.99	0.48	0.75	0.86
15	A"	817	813	0.09	0.68	0.75	0.86
16	A"	746	742	65.31	0.08	0.75	0.86
17	A"	613	610	2.98	0.22	0.75	0.86
18	A"	577	574	11.83	0.63	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.136	0.373
C2	0.630	-0.968
C3	0.000	1.143
N4	-0.696	-1.020
O5	-1.112	0.355
H6	2.171	0.703
H7	1.186	-1.905
H8	-0.184	2.214

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4329	1.3726	2.3020	2.2485	1.0860	2.2779	2.2658
C2	1.4329		2.2023	1.3271	2.1870	2.2727	1.0897	3.2842
C3	1.3726	2.2023		2.2723	1.3628	2.2151	3.2700	1.0872
N4	2.3020	1.3271	2.2723		1.4367	3.3451	2.0796	3.2748
O5	2.2485	2.1870	1.3628	1.4367		3.3014	3.2228	2.0781
H6	1.0860	2.2727	2.2151	3.3451	3.3014		2.7872	2.7982
H7	2.2779	1.0897	3.2700	2.0796	3.2228	2.7872		4.3406
H8	2.2658	3.2842	1.0872	3.2748	2.0781	2.7982	4.3406

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.979	C1	C2	H7	128.605
C1	C3	O5	110.566	C1	C3	H8	133.856
C2	C1	C3	103.415	C2	C1	H6	128.390
C2	N4	O5	104.548	C3	C1	H6	128.195
C3	O5	N4	108.492	N4	C2	H7	118.416
O5	C3	H8	115.578

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: BLYP/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	0.068
2	C	-0.106
3	C	-0.093
4	N	-0.262
5	O	-0.028
6	H	0.129
7	H	0.145
8	H	0.147

	x	y	z	Total
	2.733	1.551	0.000	3.142
CHELPG
AIM
ESP

	x	y	z
x	7.274	-0.065	0.000
y	-0.065	7.928	0.000
z	0.000	0.000	4.282

<r²>	79.034
(<r²>)^1/2	8.890

All results from a given calculation for C3H3NO (Isoxazole)

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

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)