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	hartrees
Energy at 0K	-245.845468
Energy at 298.15K
HF Energy	-245.580565
Nuclear repulsion energy	161.165214

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'	3314	3189	0.10	135.14	0.09	0.17
2	A'	3291	3167	0.36	49.61	0.72	0.83
3	A'	3270	3147	0.49	92.26	0.37	0.54
4	A'	1583	1523	9.61	5.43	0.01	0.01
5	A'	1462	1407	31.86	35.01	0.23	0.38
6	A'	1391	1338	4.24	6.04	0.02	0.04
7	A'	1233	1187	4.68	17.85	0.07	0.13
8	A'	1144	1101	22.20	3.79	0.33	0.50
9	A'	1116	1074	6.25	13.67	0.06	0.11
10	A'	1041	1002	7.97	2.73	0.68	0.81
11	A'	925	890	10.35	2.93	0.65	0.79
12	A'	907	873	1.11	0.65	0.50	0.66
13	A'	860	828	22.61	7.47	0.12	0.22
14	A"	891	857	8.11	0.14	0.75	0.86
15	A"	856	824	0.18	0.69	0.75	0.86
16	A"	769	740	62.55	0.11	0.75	0.86
17	A"	640	616	2.08	0.16	0.75	0.86
18	A"	603	581	13.47	0.37	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.132	0.367
C2	0.622	-0.965
C3	0.000	1.133
N4	-0.697	-0.997
O5	-1.098	0.348
H6	2.163	0.697
H7	1.165	-1.906
H8	-0.182	2.202

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4261	1.3665	2.2811	2.2297	1.0831	2.2730	2.2565
C2	1.4261		2.1882	1.3193	2.1639	2.2668	1.0863	3.2673
C3	1.3665	2.1882		2.2408	1.3497	2.2065	3.2544	1.0843
N4	2.2811	1.3193	2.2408		1.4032	3.3241	2.0721	3.2398
O5	2.2297	2.1639	1.3497	1.4032		3.2798	3.1940	2.0680
H6	1.0831	2.2668	2.2065	3.3241	3.2798		2.7879	2.7860
H7	2.2730	1.0863	3.2544	2.0721	3.1940	2.7879		4.3229
H8	2.2565	3.2673	1.0843	3.2398	2.0680	2.7860	4.3229

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.315	C1	C2	H7	129.065
C1	C3	O5	110.348	C1	C3	H8	133.742
C2	C1	C3	103.155	C2	C1	H6	128.699
C2	N4	O5	105.232	C3	C1	H6	128.146
C3	O5	N4	108.951	N4	C2	H7	118.621
O5	C3	H8	115.910

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B2PLYP=FULLultrafine/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	0.884
2	C	0.423
3	C	0.558
4	N	-0.176
5	O	-0.537
6	H	-0.441
7	H	-0.324
8	H	-0.388

	x	y	z	Total
	2.645	1.510	0.000	3.046
CHELPG
AIM
ESP

	x	y	z
x	7.215	-0.091	0.002
y	-0.091	7.903	0.001
z	0.002	0.001	4.557

<r²>	77.902
(<r²>)^1/2	8.826

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)