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	hartrees
Energy at 0K	-242.821191
Energy at 298.15K
HF Energy	-242.821191
Nuclear repulsion energy	158.538739

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'	3572	3154	25.97	55.53	0.13	0.23
2	A'	3528	3115	27.70	20.81	0.46	0.63
3	A'	3520	3108	16.71	66.31	0.52	0.68
4	A'	1700	1501	8.15	1.80	0.16	0.28
5	A'	1516	1339	31.90	16.49	0.52	0.69
6	A'	1473	1301	1.61	7.17	0.28	0.43
7	A'	1302	1150	3.30	6.03	0.26	0.42
8	A'	1209	1068	5.87	12.13	0.37	0.54
9	A'	1172	1035	1.69	3.51	0.22	0.36
10	A'	1111	981	0.41	7.59	0.64	0.78
11	A'	1046	923	12.20	4.68	0.14	0.24
12	A'	939	829	1.61	4.95	0.75	0.86
13	A'	924	816	1.52	0.16	0.75	0.86
14	A"	942	832	0.19	1.02	0.75	0.86
15	A"	902	797	1.56	1.95	0.75	0.86
16	A"	808	713	31.07	1.15	0.75	0.86
17	A"	641	566	4.77	0.05	0.75	0.86
18	A"	595	526	0.56	0.93	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.136	0.385
C2	0.655	-0.960
C3	0.000	1.147
N4	-0.704	-1.029
O5	-1.132	0.338
H6	2.171	0.723
H7	1.237	-1.886
H8	-0.175	2.228

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4279	1.3673	2.3197	2.2676	1.0890	2.2734	2.2615
C2	1.4279		2.2059	1.3606	2.2084	2.2648	1.0941	3.2940
C3	1.3673	2.2059		2.2863	1.3906	2.2115	3.2754	1.0954
N4	2.3197	1.3606	2.2863		1.4324	3.3662	2.1219	3.2993
O5	2.2676	2.2084	1.3906	1.4324		3.3245	3.2495	2.1179
H6	1.0890	2.2648	2.2115	3.3662	3.3245		2.7714	2.7868
H7	2.2734	1.0941	3.2754	2.1219	3.2495	2.7714		4.3498
H8	2.2615	3.2940	1.0954	3.2993	2.1179	2.7868	4.3498

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.565	C1	C2	H7	128.200
C1	C3	O5	110.609	C1	C3	H8	133.051
C2	C1	C3	104.193	C2	C1	H6	127.763
C2	N4	O5	104.473	C3	C1	H6	128.045
C3	O5	N4	108.160	N4	C2	H7	119.235
O5	C3	H8	116.341

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B1B95/STO-3G

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	-0.124
2	C	-0.032
3	C	0.010
4	N	-0.114
5	O	-0.067
6	H	0.103
7	H	0.108
8	H	0.113

	x	y	z	Total
	1.904	1.420	0.000	2.375
CHELPG
AIM
ESP

	x	y	z
x	3.752	-0.265	0.000
y	-0.265	4.389	0.000
z	0.000	0.000	0.808

<r²>	78.150
(<r²>)^1/2	8.840

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)