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	hartrees
Energy at 0K	-246.138181
Energy at 298.15K
HF Energy	-246.138181
Nuclear repulsion energy	162.079589

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'	3275	3172	0.14	125.99	0.13	0.22
2	A'	3251	3148	0.03	59.21	0.64	0.78
3	A'	3228	3126	1.75	95.03	0.38	0.55
4	A'	1593	1543	9.29	2.28	0.07	0.13
5	A'	1459	1413	30.51	29.63	0.27	0.42
6	A'	1400	1356	5.13	2.86	0.09	0.17
7	A'	1244	1205	5.53	13.62	0.14	0.25
8	A'	1151	1114	21.81	4.22	0.47	0.64
9	A'	1121	1086	7.92	10.53	0.10	0.18
10	A'	1046	1013	7.56	3.07	0.64	0.78
11	A'	924	895	9.58	3.68	0.63	0.77
12	A'	907	878	1.06	1.00	0.54	0.70
13	A'	868	840	23.39	5.40	0.16	0.28
14	A"	912	883	5.69	0.87	0.75	0.86
15	A"	874	846	0.06	0.09	0.75	0.86
16	A"	787	762	58.18	0.20	0.75	0.86
17	A"	645	624	2.91	0.20	0.75	0.86
18	A"	606	587	12.27	0.71	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.125	0.367
C2	0.618	-0.958
C3	0.000	1.125
N4	-0.691	-0.995
O5	-1.093	0.345
H6	2.149	0.695
H7	1.162	-1.891
H8	-0.183	2.187

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4190	1.3560	2.2698	2.2178	1.0761	2.2585	2.2408
C2	1.4190		2.1728	1.3093	2.1507	2.2538	1.0799	3.2457
C3	1.3560	2.1728		2.2297	1.3428	2.1921	3.2320	1.0778
N4	2.2698	1.3093	2.2297		1.3991	3.3053	2.0582	3.2225
O5	2.2178	2.1507	1.3428	1.3991		3.2615	3.1757	2.0549
H6	1.0761	2.2538	2.1921	3.3053	3.2615		2.7682	2.7686
H7	2.2585	1.0799	3.2320	2.0582	3.1757	2.7682		4.2941
H8	2.2408	3.2457	1.0778	3.2225	2.0549	2.7686	4.2941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.534	C1	C2	H7	128.817
C1	C3	O5	110.521	C1	C3	H8	133.728
C2	C1	C3	103.048	C2	C1	H6	128.664
C2	N4	O5	105.095	C3	C1	H6	128.288
C3	O5	N4	108.803	N4	C2	H7	118.649
O5	C3	H8	115.751

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: TPSSh/cc-pVTZ

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	-0.204
2	C	-0.007
3	C	0.064
4	N	-0.096
5	O	-0.100
6	H	0.113
7	H	0.107
8	H	0.121

	x	y	z	Total
	2.477	1.482	0.000	2.887
CHELPG
AIM
ESP

	x	y	z
x	6.608	-0.188	0.000
y	-0.188	7.310	0.000
z	0.000	0.000	3.611

<r²>	76.726
(<r²>)^1/2	8.759

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)