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	hartrees
Energy at 0K	-245.920709
Energy at 298.15K
HF Energy	-245.920709
Nuclear repulsion energy	160.571309

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'	3238	3238	0.51	144.06	0.10	0.18
2	A'	3214	3214	0.17	62.56	0.68	0.81
3	A'	3189	3189	2.08	99.03	0.37	0.54
4	A'	1546	1546	9.39	5.76	0.01	0.02
5	A'	1426	1426	27.39	32.64	0.23	0.38
6	A'	1354	1354	3.55	6.95	0.02	0.04
7	A'	1203	1203	3.71	19.31	0.07	0.14
8	A'	1108	1108	20.28	5.98	0.28	0.44
9	A'	1088	1088	6.90	11.23	0.04	0.09
10	A'	1015	1015	10.68	2.75	0.73	0.85
11	A'	910	910	7.82	2.75	0.73	0.84
12	A'	892	892	0.95	0.52	0.55	0.71
13	A'	805	805	20.20	5.94	0.12	0.21
14	A"	860	860	8.23	0.13	0.75	0.86
15	A"	818	818	0.12	0.58	0.75	0.86
16	A"	741	741	60.64	0.09	0.75	0.86
17	A"	626	626	2.13	0.17	0.75	0.86
18	A"	589	589	13.15	0.32	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.134	0.368
C2	0.624	-0.967
C3	0.000	1.137
N4	-0.699	-1.004
O5	-1.103	0.350
H6	2.169	0.698
H7	1.174	-1.909
H8	-0.182	2.210

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4285	1.3702	2.2888	2.2363	1.0870	2.2767	2.2639
C2	1.4285		2.1947	1.3233	2.1715	2.2714	1.0907	3.2777
C3	1.3702	2.1947		2.2521	1.3547	2.2134	3.2644	1.0883
N4	2.2888	1.3233	2.2521		1.4127	3.3349	2.0800	3.2554
O5	2.2363	2.1715	1.3547	1.4127		3.2903	3.2070	2.0758
H6	1.0870	2.2714	2.2134	3.3349	3.2903		2.7902	2.7953
H7	2.2767	1.0907	3.2644	2.0800	3.2070	2.7902		4.3364
H8	2.2639	3.2777	1.0883	3.2554	2.0758	2.7953	4.3364

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.499	C1	C2	H7	128.818
C1	C3	O5	110.303	C1	C3	H8	133.771
C2	C1	C3	103.270	C2	C1	H6	128.592
C2	N4	O5	105.012	C3	C1	H6	128.138
C3	O5	N4	108.916	N4	C2	H7	118.683
O5	C3	H8	115.927

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B97D3/aug-cc-pVDZ

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	1.064
2	C	0.392
3	C	0.492
4	N	-0.221
5	O	-0.480
6	H	-0.476
7	H	-0.350
8	H	-0.422

	x	y	z	Total
	2.560	1.487	0.000	2.961
CHELPG
AIM
ESP

	x	y	z
x	7.415	-0.052	0.000
y	-0.052	8.190	0.000
z	0.000	0.000	4.652

<r²>	78.129
(<r²>)^1/2	8.839

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)