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	hartrees
Energy at 0K	-245.814663
Energy at 298.15K
HF Energy	-245.565277
Nuclear repulsion energy	161.449181

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'	3316	3176	0.10	120.53	0.11	0.19
2	A'	3292	3153	0.15	53.68	0.68	0.81
3	A'	3272	3133	0.81	92.88	0.39	0.56
4	A'	1597	1530	7.93	2.48	0.06	0.11
5	A'	1473	1411	30.42	26.86	0.34	0.51
6	A'	1400	1341	4.97	2.66	0.12	0.21
7	A'	1237	1185	6.42	12.00	0.20	0.33
8	A'	1152	1103	20.96	2.59	0.74	0.85
9	A'	1127	1079	7.15	10.43	0.17	0.29
10	A'	1041	997	7.11	4.63	0.69	0.82
11	A'	930	890	10.00	4.59	0.60	0.75
12	A'	912	874	0.59	1.13	0.43	0.60
13	A'	882	844	22.36	5.47	0.16	0.27
14	A"	901	863	4.84	1.82	0.75	0.86
15	A"	864	828	0.07	0.22	0.75	0.86
16	A"	783	750	48.93	1.14	0.75	0.86
17	A"	646	619	2.19	0.37	0.75	0.86
18	A"	610	584	12.93	1.10	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.133	0.366
C2	0.619	-0.964
C3	0.000	1.129
N4	-0.699	-0.992
O5	-1.095	0.346
H6	2.167	0.696
H7	1.161	-1.908
H8	-0.185	2.200

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4261	1.3661	2.2809	2.2283	1.0848	2.2741	2.2582
C2	1.4261		2.1824	1.3185	2.1567	2.2696	1.0883	3.2640
C3	1.3661	2.1824		2.2331	1.3464	2.2096	3.2510	1.0864
N4	2.2809	1.3185	2.2331		1.3945	3.3261	2.0733	3.2325
O5	2.2283	2.1567	1.3464	1.3945		3.2804	3.1881	2.0654
H6	1.0848	2.2696	2.2096	3.3261	3.2804		2.7914	2.7914
H7	2.2741	1.0883	3.2510	2.0733	3.1881	2.7914		4.3222
H8	2.2582	3.2640	1.0864	3.2325	2.0654	2.7914	4.3222

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.360	C1	C2	H7	128.999
C1	C3	O5	110.465	C1	C3	H8	133.752
C2	C1	C3	102.798	C2	C1	H6	128.845
C2	N4	O5	105.267	C3	C1	H6	128.356
C3	O5	N4	109.110	N4	C2	H7	118.640
O5	C3	H8	115.783

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B2PLYP/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	-0.153
2	C	0.122
3	C	0.203
4	N	-0.102
5	O	-0.147
6	H	0.010
7	H	0.027
8	H	0.039

	x	y	z	Total
	2.388	1.434	0.000	2.786
CHELPG
AIM
ESP

	x	y	z
x	6.073	-0.283	0.000
y	-0.283	6.810	0.000
z	0.000	0.000	2.659

<r²>	77.311
(<r²>)^1/2	8.793

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)