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	hartrees
Energy at 0K	-242.522984
Energy at 298.15K
HF Energy	-242.411790
Nuclear repulsion energy	157.316638

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'	3572	3572	20.14	57.15	0.13	0.23
2	A'	3532	3532	23.57	16.98	0.46	0.63
3	A'	3525	3525	10.92	70.26	0.53	0.69
4	A'	1661	1661	5.89	2.79	0.20	0.33
5	A'	1487	1487	30.31	10.00	0.61	0.76
6	A'	1446	1446	3.69	12.83	0.42	0.60
7	A'	1279	1279	2.51	5.39	0.21	0.35
8	A'	1198	1198	5.61	12.14	0.40	0.57
9	A'	1158	1158	1.56	3.11	0.20	0.34
10	A'	1107	1107	0.36	6.34	0.60	0.75
11	A'	1023	1023	7.63	6.39	0.13	0.23
12	A'	940	940	1.22	4.86	0.74	0.85
13	A'	918	918	2.05	0.12	0.68	0.81
14	A"	927	927	0.08	0.90	0.75	0.86
15	A"	889	889	1.53	2.01	0.75	0.86
16	A"	800	800	27.30	1.09	0.75	0.86
17	A"	636	636	4.22	0.06	0.75	0.86
18	A"	588	588	0.28	0.84	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.142	0.389
C2	0.664	-0.967
C3	0.000	1.156
N4	-0.708	-1.039
O5	-1.142	0.342
H6	2.179	0.730
H7	1.249	-1.894
H8	-0.176	2.238

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4376	1.3760	2.3373	2.2844	1.0912	2.2851	2.2718
C2	1.4376		2.2241	1.3745	2.2301	2.2749	1.0960	3.3138
C3	1.3760	2.2241		2.3058	1.4019	2.2200	3.2955	1.0971
N4	2.3373	1.3745	2.3058		1.4469	3.3861	2.1362	3.3200
O5	2.2844	2.2301	1.4019	1.4469		3.3430	3.2731	2.1280
H6	1.0912	2.2749	2.2200	3.3861	3.3430		2.7841	2.7968
H7	2.2851	1.0960	3.2955	2.1362	3.2731	2.7841		4.3713
H8	2.2718	3.3138	1.0971	3.3200	2.1280	2.7968	4.3713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.422	C1	C2	H7	128.316
C1	C3	O5	110.640	C1	C3	H8	133.126
C2	C1	C3	104.441	C2	C1	H6	127.674
C2	N4	O5	104.428	C3	C1	H6	127.885
C3	O5	N4	108.069	N4	C2	H7	119.262
O5	C3	H8	116.234

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B2PLYP/STO-3G

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	-0.113
2	C	-0.024
3	C	0.016
4	N	-0.109
5	O	-0.062
6	H	0.093
7	H	0.097
8	H	0.102

	x	y	z	Total
	1.858	1.383	0.000	2.316
CHELPG
AIM
ESP

	x	y	z
x	3.798	-0.284	0.000
y	-0.284	4.420	0.000
z	0.000	0.000	0.806

<r²>	79.160
(<r²>)^1/2	8.897

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B2PLYP/STO-3G

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)