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	hartrees
Energy at 0K	-246.021280
Energy at 298.15K
HF Energy	-246.021280
Nuclear repulsion energy	163.343877

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'	3313	3313	0.92	104.74	0.11	0.20
2	A'	3284	3284	0.60	53.76	0.53	0.69
3	A'	3268	3268	0.33	84.52	0.34	0.51
4	A'	1636	1636	12.65	2.12	0.06	0.12
5	A'	1494	1494	33.32	44.61	0.15	0.25
6	A'	1424	1424	10.07	2.30	0.30	0.46
7	A'	1272	1272	8.64	15.02	0.12	0.21
8	A'	1188	1188	16.96	2.37	0.23	0.37
9	A'	1144	1144	10.42	13.79	0.11	0.20
10	A'	1048	1048	2.48	2.56	0.45	0.62
11	A'	978	978	41.00	4.25	0.13	0.23
12	A'	938	938	5.36	2.32	0.69	0.82
13	A'	932	932	2.39	1.79	0.69	0.82
14	A"	939	939	5.31	0.46	0.75	0.86
15	A"	911	911	0.21	0.39	0.75	0.86
16	A"	796	796	61.08	0.09	0.75	0.86
17	A"	664	664	1.06	0.22	0.75	0.86
18	A"	619	619	14.49	0.38	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.122	0.366
C2	0.608	-0.960
C3	0.000	1.117
N4	-0.692	-0.975
O5	-1.080	0.338
H6	2.145	0.693
H7	1.142	-1.896
H8	-0.181	2.178

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4214	1.3503	2.2550	2.2023	1.0740	2.2617	2.2325
C2	1.4214		2.1641	1.2999	2.1298	2.2564	1.0779	3.2357
C3	1.3503	2.1641		2.2033	1.3318	2.1864	3.2224	1.0764
N4	2.2550	1.2999	2.2033		1.3694	3.2902	2.0522	3.1940
O5	2.2023	2.1298	1.3318	1.3694		3.2445	3.1515	2.0478
H6	1.0740	2.2564	2.1864	3.2902	3.2445		2.7760	2.7601
H7	2.2617	1.0779	3.2224	2.0522	3.1515	2.7760		4.2838
H8	2.2325	3.2357	1.0764	3.1940	2.0478	2.7601	4.2838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.849	C1	C2	H7	129.112
C1	C3	O5	110.391	C1	C3	H8	133.523
C2	C1	C3	102.635	C2	C1	H6	128.916
C2	N4	O5	105.829	C3	C1	H6	128.449
C3	O5	N4	109.297	N4	C2	H7	119.039
O5	C3	H8	116.086

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: M06-2X/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	-0.224
2	C	0.338
3	C	0.286
4	N	-0.566
5	O	-0.460
6	H	0.202
7	H	0.210
8	H	0.212

	x	y	z	Total
	2.577	1.517	0.000	2.990
CHELPG
AIM
ESP

	x	y	z
x	6.881	-0.116	0.000
y	-0.116	7.456	0.000
z	0.000	0.000	4.372

<r²>	76.128
(<r²>)^1/2	8.725

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: M06-2X/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)