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	hartrees
Energy at 0K	-246.156724
Energy at 298.15K
HF Energy	-246.156724
Nuclear repulsion energy	162.184197

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'	3273	3273	0.11	131.80	0.10	0.19
2	A'	3250	3250	0.02	58.05	0.66	0.79
3	A'	3227	3227	1.58	95.09	0.37	0.53
4	A'	1592	1592	9.28	2.64	0.03	0.06
5	A'	1458	1458	30.55	31.39	0.24	0.38
6	A'	1400	1400	5.26	3.22	0.06	0.12
7	A'	1246	1246	5.20	14.87	0.11	0.19
8	A'	1151	1151	21.33	4.55	0.38	0.55
9	A'	1120	1120	8.22	11.41	0.08	0.14
10	A'	1046	1046	7.34	2.78	0.62	0.77
11	A'	925	925	9.92	3.13	0.64	0.78
12	A'	907	907	1.14	0.88	0.52	0.69
13	A'	870	870	22.73	5.65	0.15	0.26
14	A"	913	913	6.11	0.61	0.75	0.86
15	A"	875	875	0.03	0.16	0.75	0.86
16	A"	788	788	58.95	0.02	0.75	0.86
17	A"	645	645	2.52	0.18	0.75	0.86
18	A"	606	606	11.98	0.52	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.124	0.367
C2	0.617	-0.958
C3	0.000	1.125
N4	-0.691	-0.993
O5	-1.092	0.345
H6	2.148	0.694
H7	1.160	-1.891
H8	-0.182	2.186

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4189	1.3557	2.2681	2.2162	1.0755	2.2579	2.2398
C2	1.4189		2.1725	1.3083	2.1494	2.2532	1.0792	3.2446
C3	1.3557	2.1725		2.2279	1.3417	2.1911	3.2310	1.0771
N4	2.2681	1.3083	2.2279		1.3974	3.3031	2.0574	3.2201
O5	2.2162	2.1494	1.3417	1.3974		3.2592	3.1738	2.0537
H6	1.0755	2.2532	2.1911	3.3031	3.2592		2.7675	2.7672
H7	2.2579	1.0792	3.2310	2.0574	3.1738	2.7675		4.2925
H8	2.2398	3.2446	1.0771	3.2201	2.0537	2.7672	4.2925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.475	C1	C2	H7	128.822
C1	C3	O5	110.493	C1	C3	H8	133.721
C2	C1	C3	103.047	C2	C1	H6	128.673
C2	N4	O5	105.147	C3	C1	H6	128.280
C3	O5	N4	108.839	N4	C2	H7	118.704
O5	C3	H8	115.786

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: TPSSh/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	-0.346
2	C	-0.122
3	C	-0.017
4	N	-0.113
5	O	-0.138
6	H	0.227
7	H	0.244
8	H	0.265

	x	y	z	Total
	2.513	1.496	0.000	2.924
CHELPG
AIM
ESP

	x	y	z
x	6.856	-0.140	0.000
y	-0.140	7.547	0.000
z	0.000	0.000	4.049

<r²>	76.725
(<r²>)^1/2	8.759

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: TPSSh/cc-pVQZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)