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	hartrees
Energy at 0K	-245.882352
Energy at 298.15K
HF Energy	-245.882352
Nuclear repulsion energy	160.787511

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'	3249	3185	1.06	123.13	0.10	0.19
2	A'	3226	3163	1.14	60.41	0.70	0.82
3	A'	3203	3140	4.11	94.99	0.39	0.56
4	A'	1567	1536	7.44	2.30	0.08	0.16
5	A'	1438	1410	27.55	25.08	0.38	0.55
6	A'	1374	1347	3.32	2.94	0.11	0.20
7	A'	1221	1197	4.58	12.17	0.23	0.37
8	A'	1129	1107	18.43	5.88	0.56	0.72
9	A'	1106	1084	6.44	7.91	0.12	0.21
10	A'	1031	1011	8.39	4.46	0.72	0.84
11	A'	915	897	6.66	4.30	0.68	0.81
12	A'	900	882	0.83	0.94	0.46	0.63
13	A'	821	805	21.53	5.75	0.15	0.26
14	A"	864	847	5.51	2.52	0.75	0.86
15	A"	815	799	0.12	0.27	0.75	0.86
16	A"	754	739	47.38	1.56	0.75	0.86
17	A"	628	616	2.36	0.43	0.75	0.86
18	A"	591	580	12.77	1.15	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.133	0.369
C2	0.624	-0.963
C3	0.000	1.135
N4	-0.698	-1.005
O5	-1.102	0.348
H6	2.166	0.697
H7	1.175	-1.899
H8	-0.187	2.203

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4259	1.3676	2.2894	2.2350	1.0834	2.2690	2.2597
C2	1.4259		2.1882	1.3225	2.1670	2.2655	1.0870	3.2680
C3	1.3676	2.1882		2.2506	1.3537	2.2095	3.2539	1.0846
N4	2.2894	1.3225	2.2506		1.4121	3.3314	2.0758	3.2485
O5	2.2350	2.1670	1.3537	1.4121		3.2861	3.1994	2.0682
H6	1.0834	2.2655	2.2095	3.3314	3.2861		2.7792	2.7935
H7	2.2690	1.0870	3.2539	2.0758	3.1994	2.7792		4.3229
H8	2.2597	3.2680	1.0846	3.2485	2.0682	2.7935	4.3229

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.761	C1	C2	H7	128.596
C1	C3	O5	110.433	C1	C3	H8	133.973
C2	C1	C3	103.114	C2	C1	H6	128.554
C2	N4	O5	104.782	C3	C1	H6	128.332
C3	O5	N4	108.910	N4	C2	H7	118.643
O5	C3	H8	115.594

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B97D3/6-31G*

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	-0.235
2	C	0.045
3	C	0.136
4	N	-0.159
5	O	-0.300
6	H	0.160
7	H	0.172
8	H	0.180

	x	y	z	Total
	2.502	1.487	0.000	2.910
CHELPG
AIM
ESP

	x	y	z
x	6.116	-0.214	0.000
y	-0.214	6.854	0.000
z	0.000	0.000	2.467

<r²>	77.427
(<r²>)^1/2	8.799

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)