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	hartrees
Energy at 0K	-246.072763
Energy at 298.15K
HF Energy	-246.072763
Nuclear repulsion energy	161.495168

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'	3289	3198	0.09	130.68	0.11	0.19
2	A'	3265	3174	0.03	57.14	0.71	0.83
3	A'	3241	3152	1.75	99.08	0.40	0.57
4	A'	1599	1555	8.79	2.03	0.06	0.12
5	A'	1472	1431	30.13	27.56	0.33	0.50
6	A'	1395	1357	4.23	2.88	0.12	0.22
7	A'	1235	1201	6.77	12.72	0.21	0.34
8	A'	1145	1114	21.88	3.24	0.70	0.83
9	A'	1123	1092	6.79	10.37	0.15	0.27
10	A'	1040	1012	8.18	4.64	0.69	0.82
11	A'	920	894	9.42	4.41	0.65	0.79
12	A'	901	876	0.57	1.14	0.41	0.58
13	A'	876	851	23.88	4.89	0.15	0.27
14	A"	902	877	4.85	1.84	0.75	0.86
15	A"	862	838	0.09	0.19	0.75	0.86
16	A"	785	763	49.39	1.11	0.75	0.86
17	A"	642	624	2.56	0.36	0.75	0.86
18	A"	604	588	12.00	1.17	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.132	0.368
C2	0.619	-0.961
C3	0.000	1.129
N4	-0.698	-0.994
O5	-1.095	0.345
H6	2.166	0.697
H7	1.163	-1.905
H8	-0.190	2.199

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4245	1.3643	2.2809	2.2271	1.0853	2.2725	2.2586
C2	1.4245		2.1797	1.3169	2.1544	2.2682	1.0890	3.2619
C3	1.3643	2.1797		2.2347	1.3467	2.2088	3.2487	1.0868
N4	2.2809	1.3169	2.2347		1.3964	3.3260	2.0713	3.2332
O5	2.2271	2.1544	1.3467	1.3964		3.2800	3.1868	2.0634
H6	1.0853	2.2682	2.2088	3.3260	3.2800		2.7887	2.7938
H7	2.2725	1.0890	3.2487	2.0713	3.1868	2.7887		4.3207
H8	2.2586	3.2619	1.0868	3.2332	2.0634	2.7938	4.3207

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.556	C1	C2	H7	128.912
C1	C3	O5	110.470	C1	C3	H8	133.970
C2	C1	C3	102.792	C2	C1	H6	128.803
C2	N4	O5	105.091	C3	C1	H6	128.405
C3	O5	N4	109.091	N4	C2	H7	118.532
O5	C3	H8	115.560

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: TPSSh/cc-pVDZ

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	-0.170
2	C	0.149
3	C	0.216
4	N	-0.129
5	O	-0.153
6	H	0.012
7	H	0.032
8	H	0.044

	x	y	z	Total
	2.390	1.443	0.000	2.792
CHELPG
AIM
ESP

	x	y	z
x	6.138	-0.266	0.000
y	-0.266	6.915	0.000
z	0.000	0.000	2.694

<r²>	77.076
(<r²>)^1/2	8.779

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: TPSSh/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)