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	hartrees
Energy at 0K	-242.876224
Energy at 298.15K
HF Energy	-242.876224
Nuclear repulsion energy	157.201036

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'	3530	3150	21.15	58.59	0.13	0.23
2	A'	3487	3112	25.25	17.65	0.47	0.64
3	A'	3481	3106	11.68	73.83	0.52	0.68
4	A'	1659	1481	7.25	2.14	0.17	0.29
5	A'	1483	1323	29.58	12.45	0.58	0.73
6	A'	1438	1283	1.62	11.69	0.36	0.53
7	A'	1268	1132	2.23	7.07	0.22	0.36
8	A'	1186	1058	6.00	12.09	0.40	0.57
9	A'	1144	1021	1.33	3.03	0.23	0.38
10	A'	1098	979	0.56	6.23	0.62	0.77
11	A'	1015	906	10.12	5.74	0.14	0.24
12	A'	931	831	1.38	5.02	0.74	0.85
13	A'	911	813	1.96	0.12	0.69	0.82
14	A"	919	820	0.19	1.07	0.75	0.86
15	A"	880	786	1.87	1.84	0.75	0.86
16	A"	790	705	30.37	1.12	0.75	0.86
17	A"	628	561	4.68	0.05	0.75	0.86
18	A"	580	518	0.34	0.93	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.142	0.389
C2	0.664	-0.966
C3	0.000	1.157
N4	-0.707	-1.043
O5	-1.143	0.343
H6	2.179	0.730
H7	1.253	-1.892
H8	-0.175	2.242

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4370	1.3757	2.3380	2.2849	1.0924	2.2841	2.2724
C2	1.4370		2.2244	1.3724	2.2308	2.2746	1.0976	3.3154
C3	1.3757	2.2244		2.3105	1.4034	2.2209	3.2965	1.0986
N4	2.3380	1.3724	2.3105		1.4525	3.3870	2.1354	3.3272
O5	2.2849	2.2308	1.4034	1.4525		3.3449	3.2761	2.1316
H6	1.0924	2.2746	2.2209	3.3870	3.3449		2.7811	2.7978
H7	2.2841	1.0976	3.2965	2.1354	3.2761	2.7811		4.3733
H8	2.2724	3.3154	1.0986	3.3272	2.1316	2.7978	4.3733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.631	C1	C2	H7	128.126
C1	C3	O5	110.602	C1	C3	H8	133.080
C2	C1	C3	104.503	C2	C1	H6	127.594
C2	N4	O5	104.274	C3	C1	H6	127.903
C3	O5	N4	107.990	N4	C2	H7	119.243
O5	C3	H8	116.318

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B3LYP/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	-0.118
2	C	-0.027
3	C	0.011
4	N	-0.114
5	O	-0.063
6	H	0.099
7	H	0.104
8	H	0.109

	x	y	z	Total
	1.897	1.402	0.000	2.359
CHELPG
AIM
ESP

	x	y	z
x	3.842	-0.269	0.000
y	-0.269	4.514	0.000
z	0.000	0.000	0.825

<r²>	79.178
(<r²>)^1/2	8.898

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)