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	hartrees
Energy at 0K	-245.850287
Energy at 298.15K
HF Energy	-245.850287
Nuclear repulsion energy	161.229667

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'	3208	3208	0.03	136.33	0.10	0.18
2	A'	3182	3182	0.10	65.47	0.59	0.74
3	A'	3161	3161	0.58	96.10	0.35	0.52
4	A'	1542	1542	8.65	4.57	0.01	0.01
5	A'	1419	1419	26.77	32.34	0.22	0.37
6	A'	1353	1353	3.94	5.69	0.02	0.05
7	A'	1200	1200	4.38	18.96	0.08	0.15
8	A'	1108	1108	20.81	3.56	0.42	0.59
9	A'	1091	1091	6.26	13.42	0.05	0.09
10	A'	1014	1014	9.50	2.83	0.71	0.83
11	A'	900	900	7.99	2.06	0.73	0.85
12	A'	888	888	0.78	0.89	0.62	0.77
13	A'	829	829	19.97	6.15	0.11	0.20
14	A"	876	876	6.22	0.25	0.75	0.86
15	A"	835	835	0.39	0.41	0.75	0.86
16	A"	755	755	62.42	0.07	0.75	0.86
17	A"	630	630	1.85	0.18	0.75	0.86
18	A"	595	595	11.96	0.32	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.129	0.367
C2	0.623	-0.961
C3	0.000	1.131
N4	-0.694	-1.000
O5	-1.100	0.348
H6	2.161	0.698
H7	1.171	-1.900
H8	-0.182	2.201

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4218	1.3631	2.2788	2.2296	1.0833	2.2677	2.2542
C2	1.4218		2.1826	1.3171	2.1640	2.2625	1.0873	3.2628
C3	1.3631	2.1826		2.2408	1.3502	2.2036	3.2492	1.0854
N4	2.2788	1.3171	2.2408		1.4080	3.3215	2.0709	3.2413
O5	2.2296	2.1640	1.3502	1.4080		3.2798	3.1959	2.0676
H6	1.0833	2.2625	2.2036	3.3215	3.2798		2.7803	2.7833
H7	2.2677	1.0873	3.2492	2.0709	3.1959	2.7803		4.3183
H8	2.2542	3.2628	1.0854	3.2413	2.0676	2.7833	4.3183

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.557	C1	C2	H7	128.832
C1	C3	O5	110.515	C1	C3	H8	133.723
C2	C1	C3	103.189	C2	C1	H6	128.658
C2	N4	O5	105.093	C3	C1	H6	128.153
C3	O5	N4	108.647	N4	C2	H7	118.611
O5	C3	H8	115.763

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: PBEPBE/daug-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	-0.336
2	C	-0.065
3	C	-0.889
4	N	-0.626
5	O	-0.723
6	H	0.572
7	H	0.987
8	H	1.081

	x	y	z	Total
	2.490	1.492	0.000	2.903
CHELPG
AIM
ESP

	x	y	z
x	7.402	-0.046	0.000
y	-0.046	8.173	0.000
z	0.000	0.000	4.642

<r²>	77.670
(<r²>)^1/2	8.813

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: PBEPBE/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)