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	hartrees
Energy at 0K	-246.145367
Energy at 298.15K
HF Energy	-246.145367
Nuclear repulsion energy	162.434593

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'	3279	3176	0.04	122.09	0.11	0.19
2	A'	3255	3154	0.08	58.25	0.62	0.77
3	A'	3233	3132	0.94	89.73	0.35	0.52
4	A'	1598	1548	9.99	2.31	0.04	0.09
5	A'	1460	1415	30.36	34.62	0.22	0.36
6	A'	1404	1360	7.14	2.49	0.13	0.23
7	A'	1252	1213	5.63	13.93	0.12	0.21
8	A'	1152	1116	21.78	4.68	0.35	0.52
9	A'	1120	1085	10.42	10.46	0.10	0.18
10	A'	1043	1011	6.31	2.49	0.58	0.73
11	A'	937	908	10.78	3.22	0.62	0.77
12	A'	922	893	1.44	0.82	0.59	0.74
13	A'	876	848	23.64	5.68	0.17	0.28
14	A"	922	893	5.16	0.70	0.75	0.86
15	A"	885	857	0.12	0.21	0.75	0.86
16	A"	785	761	58.17	0.02	0.75	0.86
17	A"	651	631	2.65	0.17	0.75	0.86
18	A"	610	591	12.96	0.54	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.122	0.367
C2	0.614	-0.960
C3	0.000	1.124
N4	-0.689	-0.990
O5	-1.090	0.345
H6	2.145	0.693
H7	1.159	-1.890
H8	-0.176	2.185

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4203	1.3533	2.2632	2.2120	1.0738	2.2573	2.2340
C2	1.4203		2.1723	1.3041	2.1466	2.2525	1.0778	3.2427
C3	1.3533	2.1723		2.2237	1.3396	2.1877	3.2290	1.0758
N4	2.2632	1.3041	2.2237		1.3943	3.2964	2.0553	3.2166
O5	2.2120	2.1466	1.3396	1.3943		3.2535	3.1706	2.0544
H6	1.0738	2.2525	2.1877	3.2964	3.2535		2.7651	2.7592
H7	2.2573	1.0778	3.2290	2.0553	3.1706	2.7651		4.2882
H8	2.2340	3.2427	1.0758	3.2166	2.0544	2.7592	4.2882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.270	C1	C2	H7	128.755
C1	C3	O5	110.448	C1	C3	H8	133.433
C2	C1	C3	103.081	C2	C1	H6	128.615
C2	N4	O5	105.364	C3	C1	H6	128.304
C3	O5	N4	108.837	N4	C2	H7	118.975
O5	C3	H8	116.120

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B3LYP/cc-pVQZ

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	-0.265
2	C	0.003
3	C	0.139
4	N	-0.107
5	O	-0.187
6	H	0.125
7	H	0.138
8	H	0.153

	x	y	z	Total
	2.577	1.504	0.000	2.984
CHELPG
AIM
ESP

	x	y	z
x	6.836	-0.156	0.000
y	-0.156	7.487	0.000
z	0.000	0.000	4.057

<r²>	76.715
(<r²>)^1/2	8.759

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B3LYP/cc-pVQZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)