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	hartrees
Energy at 0K	-246.119928
Energy at 298.15K
HF Energy	-246.119928
Nuclear repulsion energy	162.099955

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'	3287	3173	0.14	120.34	0.11	0.20
2	A'	3265	3152	0.28	56.48	0.65	0.79
3	A'	3241	3129	0.69	88.98	0.36	0.52
4	A'	1600	1544	10.12	2.65	0.07	0.13
5	A'	1462	1411	30.64	37.80	0.25	0.39
6	A'	1402	1353	7.11	2.42	0.17	0.30
7	A'	1253	1210	6.30	13.06	0.14	0.25
8	A'	1153	1113	24.33	5.19	0.37	0.54
9	A'	1118	1079	13.04	9.58	0.11	0.19
10	A'	1044	1008	7.38	2.41	0.59	0.74
11	A'	938	906	8.73	4.55	0.66	0.80
12	A'	920	888	0.64	1.11	0.55	0.71
13	A'	860	830	27.07	6.34	0.18	0.31
14	A"	901	870	8.39	1.53	0.75	0.86
15	A"	873	842	0.09	0.05	0.75	0.86
16	A"	781	754	62.88	0.23	0.75	0.86
17	A"	641	619	2.26	0.19	0.75	0.86
18	A"	602	581	12.60	0.65	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.123	0.369
C2	0.616	-0.959
C3	0.000	1.126
N4	-0.689	-0.996
O5	-1.093	0.345
H6	2.148	0.695
H7	1.162	-1.891
H8	-0.180	2.188

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4217	1.3544	2.2683	2.2162	1.0756	2.2598	2.2377
C2	1.4217		2.1746	1.3055	2.1503	2.2546	1.0794	3.2467
C3	1.3544	2.1746		2.2309	1.3432	2.1909	3.2328	1.0773
N4	2.2683	1.3055	2.2309		1.4008	3.3024	2.0558	3.2245
O5	2.2162	2.1503	1.3432	1.4008		3.2598	3.1757	2.0567
H6	1.0756	2.2546	2.1909	3.3024	3.2598		2.7671	2.7656
H7	2.2598	1.0794	3.2328	2.0558	3.1757	2.7671		4.2939
H8	2.2377	3.2467	1.0773	3.2245	2.0567	2.7656	4.2939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.484	C1	C2	H7	128.735
C1	C3	O5	110.476	C1	C3	H8	133.598
C2	C1	C3	103.104	C2	C1	H6	128.531
C2	N4	O5	105.174	C3	C1	H6	128.365
C3	O5	N4	108.763	N4	C2	H7	118.782
O5	C3	H8	115.926

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B3LYP/TZVP

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	-0.069
2	C	-0.168
3	C	-0.071
4	N	-0.039
5	O	-0.091
6	H	0.150
7	H	0.144
8	H	0.145

	x	y	z	Total
	2.710	1.553	0.000	3.124
CHELPG
AIM
ESP

	x	y	z
x	6.640	-0.181	0.000
y	-0.181	7.200	0.000
z	0.000	0.000	3.784

<r²>	77.033
(<r²>)^1/2	8.777

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)