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	hartrees
Energy at 0K	-245.813833
Energy at 298.15K
HF Energy	-245.560402
Nuclear repulsion energy	161.457283

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'	3334	3175	0.12	131.89	0.11	0.21
2	A'	3313	3155	0.32	49.58	0.75	0.85
3	A'	3294	3137	0.60	92.18	0.41	0.58
4	A'	1601	1524	10.03	4.54	0.00	0.01
5	A'	1475	1404	33.88	36.52	0.27	0.43
6	A'	1410	1343	4.13	4.96	0.04	0.07
7	A'	1253	1193	6.25	14.72	0.09	0.17
8	A'	1163	1108	22.09	4.35	0.32	0.49
9	A'	1130	1076	7.54	12.86	0.07	0.13
10	A'	1057	1007	7.25	2.57	0.64	0.78
11	A'	931	887	9.45	3.79	0.64	0.78
12	A'	913	870	0.82	1.21	0.54	0.70
13	A'	872	831	25.60	7.65	0.15	0.26
14	A"	890	848	9.04	0.32	0.75	0.86
15	A"	850	810	0.36	0.81	0.75	0.86
16	A"	775	739	68.67	0.07	0.75	0.86
17	A"	636	605	1.72	0.27	0.75	0.86
18	A"	595	566	14.38	0.63	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	-0.694	-0.999
O5	-1.097	0.346
H6	2.154	0.696
H7	1.166	-1.894
H8	-0.184	2.193

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4226	1.3623	2.2781	2.2258	1.0767	2.2625	2.2481
C2	1.4226		2.1833	1.3170	2.1601	2.2566	1.0797	3.2561
C3	1.3623	2.1833		2.2403	1.3494	2.1975	3.2424	1.0777
N4	2.2781	1.3170	2.2403		1.4037	3.3141	2.0647	3.2324
O5	2.2258	2.1601	1.3494	1.4037		3.2700	3.1845	2.0606
H6	1.0767	2.2566	2.1975	3.3141	3.2700		2.7718	2.7765
H7	2.2625	1.0797	3.2424	2.0647	3.1845	2.7718		4.3046
H8	2.2481	3.2561	1.0777	3.2324	2.0606	2.7765	4.3046

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.459	C1	C2	H7	128.911
C1	C3	O5	110.332	C1	C3	H8	133.914
C2	C1	C3	103.236	C2	C1	H6	128.559
C2	N4	O5	105.069	C3	C1	H6	128.205
C3	O5	N4	108.905	N4	C2	H7	118.630
O5	C3	H8	115.754

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B2PLYP/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	-0.052
2	C	-0.093
3	C	-0.042
4	N	-0.251
5	O	-0.064
6	H	0.164
7	H	0.168
8	H	0.170

	x	y	z	Total
	2.774	1.588	0.000	3.197
CHELPG
AIM
ESP

	x	y	z
x	6.874	-0.103	0.002
y	-0.103	7.406	0.001
z	0.002	0.001	4.084

<r²>	77.658
(<r²>)^1/2	8.812

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B2PLYP/6-31+G**

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)