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	hartrees
Energy at 0K	-245.807996
Energy at 298.15K
HF Energy	-245.551641
Nuclear repulsion energy	161.701306

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'	3339	3339	0.07	109.82	0.10	0.18
2	A'	3316	3316	0.00	52.43	0.68	0.81
3	A'	3295	3295	1.50	87.70	0.39	0.56
4	A'	1615	1615	7.57	2.24	0.09	0.16
5	A'	1484	1484	31.45	26.77	0.38	0.55
6	A'	1420	1420	4.50	2.37	0.12	0.21
7	A'	1259	1259	5.46	10.77	0.23	0.37
8	A'	1172	1172	18.78	4.41	0.60	0.75
9	A'	1139	1139	6.18	9.01	0.15	0.26
10	A'	1063	1063	5.64	4.34	0.68	0.81
11	A'	934	934	9.69	4.33	0.54	0.70
12	A'	919	919	1.09	1.68	0.56	0.72
13	A'	886	886	23.59	6.32	0.17	0.29
14	A"	899	899	5.68	2.54	0.75	0.86
15	A"	861	861	0.02	0.23	0.75	0.86
16	A"	787	787	47.83	1.50	0.75	0.86
17	A"	644	644	2.10	0.39	0.75	0.86
18	A"	606	606	13.35	1.14	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.127	0.368
C2	0.621	-0.959
C3	0.000	1.129
N4	-0.694	-0.997
O5	-1.096	0.345
H6	2.152	0.695
H7	1.167	-1.890
H8	-0.183	2.190

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4203	1.3600	2.2765	2.2233	1.0757	2.2583	2.2443
C2	1.4203		2.1779	1.3158	2.1557	2.2539	1.0792	3.2501
C3	1.3600	2.1779		2.2362	1.3473	2.1955	3.2362	1.0772
N4	2.2765	1.3158	2.2362		1.4007	3.3115	2.0642	3.2281
O5	2.2233	2.1557	1.3473	1.4007		3.2669	3.1802	2.0588
H6	1.0757	2.2539	2.1955	3.3115	3.2669		2.7663	2.7728
H7	2.2583	1.0792	3.2362	2.0642	3.1802	2.7663		4.2975
H8	2.2443	3.2501	1.0772	3.2281	2.0588	2.7728	4.2975

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.553	C1	C2	H7	128.727
C1	C3	O5	110.422	C1	C3	H8	133.779
C2	C1	C3	103.114	C2	C1	H6	128.579
C2	N4	O5	104.994	C3	C1	H6	128.307
C3	O5	N4	108.917	N4	C2	H7	118.720
O5	C3	H8	115.799

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B2PLYP=FULLultrafine/6-31G**

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	-0.210
2	C	0.085
3	C	0.188
4	N	-0.152
5	O	-0.326
6	H	0.129
7	H	0.139
8	H	0.147

	x	y	z	Total
	2.577	1.505	0.000	2.984
CHELPG
AIM
ESP

	x	y	z
x	5.964	-0.247	0.000
y	-0.247	6.609	0.000
z	0.000	0.000	2.441

<r²>	76.928
(<r²>)^1/2	8.771

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B2PLYP=FULLultrafine/6-31G**

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)