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	hartrees
Energy at 0K	-244.685846
Energy at 298.15K
HF Energy	-244.685846
Nuclear repulsion energy	158.073247

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'	3317	3213	0.20	107.86	0.10	0.18
2	A'	3288	3185	0.19	59.38	0.66	0.80
3	A'	3264	3162	1.47	81.75	0.40	0.57
4	A'	1546	1498	8.61	4.94	0.13	0.23
5	A'	1397	1354	27.41	15.73	0.56	0.71
6	A'	1361	1319	0.91	10.55	0.27	0.42
7	A'	1210	1172	5.66	9.45	0.24	0.39
8	A'	1146	1110	15.41	8.46	0.61	0.76
9	A'	1072	1039	1.86	8.04	0.14	0.25
10	A'	1018	986	14.56	2.72	0.50	0.67
11	A'	930	901	3.05	5.32	0.63	0.77
12	A'	883	856	0.96	1.82	0.46	0.63
13	A'	792	767	13.58	7.07	0.15	0.26
14	A"	935	905	2.63	1.91	0.75	0.86
15	A"	895	867	4.90	1.26	0.75	0.86
16	A"	803	778	82.08	1.26	0.75	0.86
17	A"	629	610	11.31	0.14	0.75	0.86
18	A"	576	558	6.68	1.82	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.129	0.388
C2	0.647	-0.960
C3	0.000	1.154
N4	-0.683	-1.063
O5	-1.137	0.360
H6	2.154	0.717
H7	1.233	-1.866
H8	-0.168	2.218

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4318	1.3643	2.3213	2.2665	1.0759	2.2569	2.2426
C2	1.4318		2.2109	1.3335	2.2195	2.2542	1.0794	3.2807
C3	1.3643	2.2109		2.3200	1.3870	2.1975	3.2624	1.0770
N4	2.3213	1.3335	2.3200		1.4942	3.3484	2.0773	3.3214
O5	2.2665	2.2195	1.3870	1.4942		3.3101	3.2521	2.0957
H6	1.0759	2.2542	2.1975	3.3484	3.3101		2.7421	2.7643
H7	2.2569	1.0794	3.2624	2.0773	3.2521	2.7421		4.3178
H8	2.2426	3.2807	1.0770	3.3214	2.0957	2.7643	4.3178

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	114.115	C1	C2	H7	127.424
C1	C3	O5	110.930	C1	C3	H8	133.100
C2	C1	C3	104.474	C2	C1	H6	127.457
C2	N4	O5	103.279	C3	C1	H6	128.069
C3	O5	N4	107.201	N4	C2	H7	118.461
O5	C3	H8	115.969

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: TPSSh/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	-0.367
2	C	0.045
3	C	0.133
4	N	-0.221
5	O	-0.346
6	H	0.228
7	H	0.262
8	H	0.266

	x	y	z	Total
	2.859	1.473	0.000	3.217
CHELPG
AIM
ESP

	x	y	z
x	5.662	-0.293	0.000
y	-0.293	6.451	0.000
z	0.000	0.000	1.773

<r²>	79.622
(<r²>)^1/2	8.923

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: TPSSh/3-21G

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)