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	hartrees
Energy at 0K	-246.034328
Energy at 298.15K
HF Energy	-246.034328
Nuclear repulsion energy	163.348451

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'	3299	3299	0.19	115.10	0.10	0.18
2	A'	3274	3274	0.14	48.23	0.64	0.78
3	A'	3256	3256	0.83	84.67	0.37	0.54
4	A'	1632	1632	11.78	2.33	0.05	0.09
5	A'	1494	1494	33.92	42.00	0.17	0.29
6	A'	1426	1426	8.58	2.60	0.18	0.30
7	A'	1272	1272	7.68	16.06	0.10	0.18
8	A'	1183	1183	18.55	1.78	0.31	0.47
9	A'	1145	1145	9.68	14.89	0.10	0.19
10	A'	1053	1053	3.74	2.36	0.47	0.64
11	A'	962	962	35.45	4.29	0.15	0.26
12	A'	938	938	5.19	3.68	0.51	0.68
13	A'	933	933	2.57	0.58	0.72	0.84
14	A"	938	938	5.45	0.36	0.75	0.86
15	A"	906	906	0.18	0.60	0.75	0.86
16	A"	795	795	64.09	0.16	0.75	0.86
17	A"	661	661	1.50	0.20	0.75	0.86
18	A"	619	619	14.03	0.38	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.121	0.364
C2	0.609	-0.958
C3	0.000	1.116
N4	-0.692	-0.976
O5	-1.081	0.341
H6	2.144	0.691
H7	1.144	-1.894
H8	-0.179	2.178

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4177	1.3500	2.2539	2.2016	1.0744	2.2581	2.2318
C2	1.4177		2.1621	1.3006	2.1310	2.2531	1.0783	3.2338
C3	1.3500	2.1621		2.2038	1.3304	2.1861	3.2207	1.0767
N4	2.2539	1.3006	2.2038		1.3729	3.2894	2.0526	3.1956
O5	2.2016	2.1310	1.3304	1.3729		3.2439	3.1534	2.0470
H6	1.0744	2.2531	2.1861	3.2894	3.2439		2.7716	2.7585
H7	2.2581	1.0783	3.2207	2.0526	3.1534	2.7716		4.2819
H8	2.2318	3.2338	1.0767	3.1956	2.0470	2.7585	4.2819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.955	C1	C2	H7	129.061
C1	C3	O5	110.442	C1	C3	H8	133.444
C2	C1	C3	102.714	C2	C1	H6	128.882
C2	N4	O5	105.676	C3	C1	H6	128.405
C3	O5	N4	109.213	N4	C2	H7	118.984
O5	C3	H8	116.114

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: wB97X-D/6-311+G(3df,2p)

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	-0.119
2	C	0.286
3	C	0.266
4	N	-0.506
5	O	-0.421
6	H	0.158
7	H	0.168
8	H	0.168

	x	y	z	Total
	2.592	1.545	0.000	3.018
CHELPG
AIM
ESP

	x	y	z
x	6.964	-0.096	0.000
y	-0.096	7.540	0.000
z	0.000	0.000	4.455

<r²>	76.001
(<r²>)^1/2	8.718

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: wB97X-D/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)