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	hartrees
Energy at 0K	-245.978227
Energy at 298.15K
HF Energy	-245.978227
Nuclear repulsion energy	162.728744

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'	3333	3171	0.19	107.87	0.10	0.18
2	A'	3308	3148	0.03	52.54	0.65	0.79
3	A'	3287	3128	1.40	88.28	0.38	0.55
4	A'	1640	1561	8.71	1.24	0.12	0.22
5	A'	1505	1432	32.53	29.30	0.33	0.50
6	A'	1431	1361	6.23	1.99	0.24	0.38
7	A'	1271	1210	7.72	11.45	0.25	0.39
8	A'	1185	1127	15.62	2.57	0.67	0.80
9	A'	1152	1096	8.52	10.44	0.19	0.32
10	A'	1063	1011	4.49	4.52	0.65	0.79
11	A'	957	910	33.99	5.48	0.14	0.25
12	A'	935	889	5.00	2.61	0.69	0.82
13	A'	929	884	3.72	2.38	0.74	0.85
14	A"	919	874	5.14	2.21	0.75	0.86
15	A"	883	840	0.05	0.38	0.75	0.86
16	A"	794	756	53.00	1.28	0.75	0.86
17	A"	659	627	1.64	0.49	0.75	0.86
18	A"	616	587	14.66	1.19	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.126	0.365
C2	0.612	-0.958
C3	0.000	1.121
N4	-0.695	-0.981
O5	-1.085	0.340
H6	2.152	0.691
H7	1.152	-1.894
H8	-0.184	2.185

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4187	1.3565	2.2648	2.2111	1.0772	2.2593	2.2420
C2	1.4187		2.1675	1.3080	2.1367	2.2562	1.0809	3.2416
C3	1.3565	2.1675		2.2149	1.3373	2.1951	3.2283	1.0789
N4	2.2648	1.3080	2.2149		1.3776	3.3026	2.0606	3.2071
O5	2.2111	2.1367	1.3373	1.3776		3.2566	3.1617	2.0532
H6	1.0772	2.2562	2.1951	3.3026	3.2566		2.7722	2.7729
H7	2.2593	1.0809	3.2283	2.0606	3.1617	2.7722		4.2920
H8	2.2420	3.2416	1.0789	3.2071	2.0532	2.7729	4.2920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.255	C1	C2	H7	128.836
C1	C3	O5	110.328	C1	C3	H8	133.710
C2	C1	C3	102.687	C2	C1	H6	128.847
C2	N4	O5	105.397	C3	C1	H6	128.466
C3	O5	N4	109.332	N4	C2	H7	118.909
O5	C3	H8	115.961

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: mPW1PW91/6-31G**

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	-0.254
2	C	0.079
3	C	0.181
4	N	-0.162
5	O	-0.326
6	H	0.151
7	H	0.162
8	H	0.170

	x	y	z	Total
	2.549	1.531	0.000	2.973
CHELPG
AIM
ESP

	x	y	z
x	5.951	-0.237	0.000
y	-0.237	6.567	0.000
z	0.000	0.000	2.478

<r²>	76.059
(<r²>)^1/2	8.721

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)