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	hartrees
Energy at 0K	-246.060613
Energy at 298.15K
HF Energy	-246.060613
Nuclear repulsion energy	163.211788

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'	3307	3172	0.12	112.62	0.13	0.23
2	A'	3280	3146	0.06	54.42	0.59	0.74
3	A'	3260	3127	1.00	88.07	0.37	0.54
4	A'	1624	1557	10.04	1.70	0.10	0.18
5	A'	1489	1428	31.60	32.30	0.24	0.38
6	A'	1420	1363	7.34	2.24	0.17	0.29
7	A'	1263	1212	7.24	13.43	0.15	0.26
8	A'	1172	1124	19.64	1.87	0.60	0.75
9	A'	1143	1096	8.85	11.52	0.14	0.24
10	A'	1053	1010	5.41	3.06	0.61	0.76
11	A'	946	907	24.64	3.89	0.22	0.36
12	A'	931	893	3.99	4.73	0.53	0.69
13	A'	929	891	11.82	0.59	0.17	0.28
14	A"	928	891	5.34	0.85	0.75	0.86
15	A"	893	857	0.13	0.13	0.75	0.86
16	A"	793	761	59.24	0.15	0.75	0.86
17	A"	662	635	1.78	0.26	0.75	0.86
18	A"	619	594	14.38	0.65	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.121	0.364
C2	0.610	-0.957
C3	0.000	1.118
N4	-0.691	-0.978
O5	-1.083	0.340
H6	2.144	0.690
H7	1.148	-1.891
H8	-0.179	2.179

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4155	1.3511	2.2551	2.2043	1.0743	2.2549	2.2328
C2	1.4155		2.1621	1.3018	2.1331	2.2508	1.0781	3.2334
C3	1.3511	2.1621		2.2069	1.3330	2.1866	3.2202	1.0765
N4	2.2551	1.3018	2.2069		1.3757	3.2903	2.0533	3.1987
O5	2.2043	2.1331	1.3330	1.3757		3.2465	3.1555	2.0491
H6	1.0743	2.2508	2.1866	3.2903	3.2465		2.7672	2.7591
H7	2.2549	1.0781	3.2202	2.0533	3.1555	2.7672		4.2809
H8	2.2328	3.2334	1.0765	3.1987	2.0491	2.7591	4.2809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.106	C1	C2	H7	128.938
C1	C3	O5	110.420	C1	C3	H8	133.473
C2	C1	C3	102.769	C2	C1	H6	128.865
C2	N4	O5	105.592	C3	C1	H6	128.365
C3	O5	N4	109.113	N4	C2	H7	118.956
O5	C3	H8	116.107

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: mPW1PW91/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	-0.222
2	C	-0.025
3	C	0.061
4	N	-0.083
5	O	-0.091
6	H	0.120
7	H	0.114
8	H	0.126

	x	y	z	Total
	2.471	1.503	0.000	2.892
CHELPG
AIM
ESP

	x	y	z
x	6.482	-0.194	0.000
y	-0.194	7.119	0.000
z	0.000	0.000	3.600

<r²>	75.922
(<r²>)^1/2	8.713

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)