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	hartrees
Energy at 0K	-246.157951
Energy at 298.15K
HF Energy	-246.157951
Nuclear repulsion energy	162.169902

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'	3274	3274	0.06	132.24	0.10	0.18
2	A'	3250	3250	0.01	57.05	0.67	0.80
3	A'	3228	3228	1.37	93.74	0.37	0.54
4	A'	1591	1591	10.10	3.69	0.01	0.02
5	A'	1457	1457	30.88	36.46	0.21	0.35
6	A'	1400	1400	4.90	4.36	0.04	0.07
7	A'	1246	1246	5.26	17.48	0.08	0.14
8	A'	1151	1151	21.30	4.98	0.28	0.43
9	A'	1119	1119	8.51	13.28	0.06	0.11
10	A'	1046	1046	7.47	2.44	0.59	0.74
11	A'	925	925	10.21	2.43	0.70	0.82
12	A'	907	907	1.18	0.72	0.53	0.69
13	A'	870	870	22.88	6.16	0.12	0.22
14	A"	915	915	5.97	0.24	0.75	0.86
15	A"	878	878	0.07	0.59	0.75	0.86
16	A"	789	789	63.09	0.11	0.75	0.86
17	A"	644	644	2.36	0.16	0.75	0.86
18	A"	606	606	11.81	0.41	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.124	0.367
C2	0.617	-0.959
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	2.187

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4189	1.3558	2.2679	2.2161	1.0755	2.2581	2.2400
C2	1.4189		2.1731	1.3085	2.1499	2.2531	1.0792	3.2452
C3	1.3558	2.1731		2.2282	1.3418	2.1911	3.2317	1.0771
N4	2.2679	1.3085	2.2282		1.3976	3.3029	2.0576	3.2205
O5	2.2161	2.1499	1.3418	1.3976		3.2591	3.1743	2.0540
H6	1.0755	2.2531	2.1911	3.3029	3.2591		2.7676	2.7671
H7	2.2581	1.0792	3.2317	2.0576	3.1743	2.7676		4.2930
H8	2.2400	3.2452	1.0771	3.2205	2.0540	2.7671	4.2930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.448	C1	C2	H7	128.844
C1	C3	O5	110.473	C1	C3	H8	133.726
C2	C1	C3	103.079	C2	C1	H6	128.658
C2	N4	O5	105.162	C3	C1	H6	128.263
C3	O5	N4	108.839	N4	C2	H7	118.709
O5	C3	H8	115.802

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: TPSSh/aug-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	-0.782
2	C	-0.446
3	C	-0.484
4	N	-0.183
5	O	-0.322
6	H	0.704
7	H	0.703
8	H	0.810

	x	y	z	Total
	2.552	1.500	0.000	2.960
CHELPG
AIM
ESP

	x	y	z
x	7.147	-0.076	0.000
y	-0.076	7.857	0.000
z	0.000	0.000	4.493

<r²>	76.824
(<r²>)^1/2	8.765

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: TPSSh/aug-cc-pVQZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)