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	hartrees
Energy at 0K	-43.521841
Energy at 298.15K
HF Energy	-43.521841
Nuclear repulsion energy	84.707900

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'	3458	3124	1.41	110.84	0.12	0.22
2	A'	3437	3105	1.32	37.99	0.75	0.86
3	A'	3419	3089	5.92	89.28	0.42	0.59
4	A'	1764	1594	24.06	2.51	0.75	0.86
5	A'	1602	1448	54.64	47.29	0.18	0.31
6	A'	1520	1373	19.14	2.85	0.75	0.86
7	A'	1366	1234	11.65	11.97	0.29	0.45
8	A'	1263	1141	25.43	4.81	0.21	0.35
9	A'	1206	1090	14.04	15.23	0.31	0.47
10	A'	1100	994	3.00	1.94	0.12	0.21
11	A'	1045	944	66.80	5.02	0.17	0.30
12	A'	997	901	7.61	5.06	0.75	0.86
13	A'	983	888	0.62	1.57	0.50	0.67
14	A"	1032	932	5.05	2.65	0.75	0.86
15	A"	1016	918	0.08	1.08	0.75	0.86
16	A"	866	782	77.18	0.39	0.75	0.86
17	A"	690	623	3.83	0.13	0.75	0.86
18	A"	633	572	18.84	1.75	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.124	0.373
C2	0.599	-0.966
C3	0.000	1.116
N4	-0.688	-0.974
O5	-1.077	0.338
H6	2.144	0.697
H7	1.131	-1.898
H8	-0.179	2.173

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4380	1.3473	2.2580	2.2013	1.0704	2.2715	2.2221
C2	1.4380		2.1663	1.2872	2.1236	2.2696	1.0736	3.2340
C3	1.3473	2.1663		2.2006	1.3286	2.1848	3.2196	1.0723
N4	2.2580	1.2872	2.2006		1.3689	3.2884	2.0402	3.1886
O5	2.2013	2.1236	1.3286	1.3689		3.2411	3.1428	2.0433
H6	1.0704	2.2696	2.1848	3.2884	3.2411		2.7861	2.7524
H7	2.2715	1.0736	3.2196	2.0402	3.1428	2.7861		4.2772
H8	2.2221	3.2340	1.0723	3.1886	2.0433	2.7524	4.2772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.784	C1	C2	H7	128.909
C1	C3	O5	110.697	C1	C3	H8	133.054
C2	C1	C3	102.061	C2	C1	H6	129.012
C2	N4	O5	106.134	C3	C1	H6	128.928
C3	O5	N4	109.325	N4	C2	H7	119.308
O5	C3	H8	116.248

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: HF/CEP-121G*

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	-0.096
2	C	-0.312
3	C	-0.145
4	N	0.039
5	O	-0.210
6	H	0.261
7	H	0.228
8	H	0.235

	x	y	z	Total
	2.886	1.561	0.000	3.281
CHELPG
AIM
ESP

	x	y	z
x	6.196	-0.366	0.000
y	-0.366	6.444	0.000
z	0.000	0.000	3.312

<r²>	62.701
(<r²>)^1/2	7.918

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: HF/CEP-121G*

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)