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	hartrees
Energy at 0K	-246.047077
Energy at 298.15K
HF Energy	-246.047077
Nuclear repulsion energy	163.313599

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'	3308	3160	0.23	117.71	0.10	0.18
2	A'	3284	3137	0.17	46.66	0.66	0.79
3	A'	3267	3120	0.81	86.41	0.36	0.53
4	A'	1633	1560	11.21	1.84	0.10	0.18
5	A'	1496	1429	33.41	37.67	0.20	0.34
6	A'	1427	1363	8.49	2.15	0.22	0.36
7	A'	1271	1214	7.82	14.00	0.14	0.24
8	A'	1180	1127	19.26	1.75	0.42	0.59
9	A'	1144	1093	9.86	13.06	0.13	0.23
10	A'	1052	1005	3.96	2.74	0.52	0.69
11	A'	959	916	34.06	4.47	0.17	0.29
12	A'	938	896	5.81	4.15	0.58	0.74
13	A'	934	892	3.20	0.83	0.73	0.84
14	A"	939	897	5.24	0.98	0.75	0.86
15	A"	907	866	0.30	0.17	0.75	0.86
16	A"	799	763	63.73	0.02	0.75	0.86
17	A"	663	633	1.76	0.20	0.75	0.86
18	A"	620	592	14.12	0.53	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.121	0.364
C2	0.609	-0.958
C3	0.000	1.117
N4	-0.691	-0.976
O5	-1.081	0.340
H6	2.144	0.691
H7	1.145	-1.893
H8	-0.179	2.179

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4177	1.3500	2.2540	2.2023	1.0745	2.2578	2.2316
C2	1.4177		2.1625	1.3006	2.1315	2.2531	1.0782	3.2341
C3	1.3500	2.1625		2.2045	1.3315	2.1860	3.2209	1.0767
N4	2.2540	1.3006	2.2045		1.3731	3.2895	2.0528	3.1965
O5	2.2023	2.1315	1.3315	1.3731		3.2447	3.1539	2.0483
H6	1.0745	2.2531	2.1860	3.2895	3.2447		2.7711	2.7581
H7	2.2578	1.0782	3.2209	2.0528	3.1539	2.7711		4.2819
H8	2.2316	3.2341	1.0767	3.1965	2.0483	2.7581	4.2819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.962	C1	C2	H7	129.036
C1	C3	O5	110.423	C1	C3	H8	133.434
C2	C1	C3	102.738	C2	C1	H6	128.873
C2	N4	O5	105.695	C3	C1	H6	128.389
C3	O5	N4	109.182	N4	C2	H7	119.002
O5	C3	H8	116.142

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: wB97X-D/Def2TZVPP

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	-0.202
2	C	-0.015
3	C	0.070
4	N	-0.134
5	O	-0.123
6	H	0.134
7	H	0.126
8	H	0.143

	x	y	z	Total
	2.537	1.542	0.000	2.969
CHELPG
AIM
ESP

	x	y	z
x	6.679	-0.168	0.000
y	-0.168	7.220	0.000
z	0.000	0.000	4.003

<r²>	75.940
(<r²>)^1/2	8.714

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)