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	hartrees
Energy at 0K	-244.669081
Energy at 298.15K
HF Energy	-244.669081
Nuclear repulsion energy	158.629956

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'	3325	3198	0.53	97.98	0.10	0.18
2	A'	3296	3171	0.38	59.51	0.63	0.78
3	A'	3272	3148	1.09	76.58	0.39	0.56
4	A'	1563	1504	9.40	4.23	0.12	0.22
5	A'	1405	1352	26.91	20.04	0.50	0.66
6	A'	1376	1324	1.78	8.63	0.22	0.36
7	A'	1229	1182	6.52	8.61	0.28	0.44
8	A'	1152	1109	15.11	9.12	0.60	0.75
9	A'	1074	1033	2.61	6.86	0.13	0.24
10	A'	1026	987	15.04	2.69	0.57	0.73
11	A'	945	909	3.81	5.26	0.62	0.77
12	A'	900	866	1.06	1.55	0.47	0.64
13	A'	794	764	14.74	7.46	0.16	0.27
14	A"	948	912	1.56	1.79	0.75	0.86
15	A"	905	871	4.11	1.63	0.75	0.86
16	A"	805	774	72.70	1.41	0.75	0.86
17	A"	638	614	11.31	0.13	0.75	0.86
18	A"	583	561	7.19	1.79	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.125	0.387
C2	0.642	-0.960
C3	0.000	1.151
N4	-0.680	-1.057
O5	-1.132	0.359
H6	2.149	0.713
H7	1.229	-1.865
H8	-0.163	2.215

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4313	1.3598	2.3113	2.2575	1.0745	2.2543	2.2360
C2	1.4313		2.2067	1.3253	2.2111	2.2518	1.0783	3.2756
C3	1.3598	2.2067		2.3102	1.3818	2.1930	3.2566	1.0762
N4	2.3113	1.3253	2.3102		1.4865	3.3368	2.0726	3.3122
O5	2.2575	2.2111	1.3818	1.4865		3.3002	3.2436	2.0935
H6	1.0745	2.2518	2.1930	3.3368	3.3002		2.7371	2.7570
H7	2.2543	1.0783	3.2566	2.0726	3.2436	2.7371		4.3106
H8	2.2360	3.2756	1.0762	3.3122	2.0935	2.7570	4.3106

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	113.901	C1	C2	H7	127.302
C1	C3	O5	110.851	C1	C3	H8	132.901
C2	C1	C3	104.457	C2	C1	H6	127.382
C2	N4	O5	103.546	C3	C1	H6	128.161
C3	O5	N4	107.245	N4	C2	H7	118.798
O5	C3	H8	116.247

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B3LYP/3-21G*

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	-0.342
2	C	0.068
3	C	0.158
4	N	-0.218
5	O	-0.353
6	H	0.203
7	H	0.240
8	H	0.244

	x	y	z	Total
	2.864	1.461	0.000	3.215
CHELPG
AIM
ESP

	x	y	z
x	5.580	-0.312	0.000
y	-0.312	6.332	0.000
z	0.000	0.000	1.758

<r²>	79.215
(<r²>)^1/2	8.900

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)