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	hartrees
Energy at 0K	-245.845180
Energy at 298.15K
HF Energy	-245.845180
Nuclear repulsion energy	163.211870

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'	3300	3171	0.16	113.42	0.13	0.23
2	A'	3273	3145	0.09	54.94	0.58	0.74
3	A'	3254	3127	0.92	89.22	0.37	0.54
4	A'	1623	1560	9.75	1.64	0.10	0.19
5	A'	1490	1432	31.40	32.01	0.23	0.38
6	A'	1419	1363	7.46	2.25	0.18	0.30
7	A'	1261	1212	7.52	13.53	0.15	0.26
8	A'	1172	1127	18.13	1.64	0.64	0.78
9	A'	1142	1098	9.07	11.67	0.14	0.25
10	A'	1051	1010	5.35	3.23	0.62	0.76
11	A'	950	913	30.87	4.43	0.15	0.26
12	A'	933	896	6.04	3.31	0.61	0.76
13	A'	928	892	4.05	1.23	0.75	0.86
14	A"	925	889	5.56	0.86	0.75	0.86
15	A"	890	855	0.12	0.12	0.75	0.86
16	A"	791	760	59.57	0.17	0.75	0.86
17	A"	662	637	1.56	0.28	0.75	0.86
18	A"	619	595	14.64	0.64	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.122	0.363
C2	0.610	-0.957
C3	0.000	1.117
N4	-0.692	-0.977
O5	-1.083	0.340
H6	2.147	0.691
H7	1.147	-1.894
H8	-0.180	2.180

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4159	1.3519	2.2557	2.2047	1.0759	2.2570	2.2354
C2	1.4159		2.1620	1.3024	2.1320	2.2532	1.0797	3.2350
C3	1.3519	2.1620		2.2059	1.3329	2.1887	3.2220	1.0781
N4	2.2557	1.3024	2.2059		1.3734	3.2928	2.0547	3.1987
O5	2.2047	2.1320	1.3329	1.3734		3.2484	3.1555	2.0501
H6	1.0759	2.2532	2.1887	3.2928	3.2484		2.7714	2.7626
H7	2.2570	1.0797	3.2220	2.0547	3.1555	2.7714		4.2846
H8	2.2354	3.2350	1.0781	3.1987	2.0501	2.7626	4.2846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.095	C1	C2	H7	128.992
C1	C3	O5	110.401	C1	C3	H8	133.511
C2	C1	C3	102.703	C2	C1	H6	128.937
C2	N4	O5	105.617	C3	C1	H6	128.360
C3	O5	N4	109.184	N4	C2	H7	118.913
O5	C3	H8	116.088

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: PBE1PBE/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	-0.237
2	C	-0.052
3	C	0.036
4	N	-0.078
5	O	-0.084
6	H	0.139
7	H	0.132
8	H	0.144

	x	y	z	Total
	2.449	1.504	0.000	2.874
CHELPG
AIM
ESP

	x	y	z
x	6.492	-0.194	0.000
y	-0.194	7.136	0.000
z	0.000	0.000	3.603

<r²>	75.970
(<r²>)^1/2	8.716

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)