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	hartrees
Energy at 0K	-244.354976
Energy at 298.15K
HF Energy	-244.174091
Nuclear repulsion energy	158.066774

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'	3342	3342	0.68	101.67	0.10	0.18
2	A'	3316	3316	0.42	53.72	0.69	0.82
3	A'	3293	3293	1.00	75.70	0.40	0.57
4	A'	1550	1550	9.29	5.64	0.14	0.25
5	A'	1400	1400	29.12	11.23	0.62	0.76
6	A'	1371	1371	1.02	14.75	0.33	0.50
7	A'	1219	1219	5.11	8.81	0.22	0.36
8	A'	1159	1159	15.59	8.25	0.63	0.77
9	A'	1076	1076	2.23	7.06	0.14	0.24
10	A'	1021	1021	12.87	2.47	0.55	0.71
11	A'	943	943	3.44	5.57	0.58	0.73
12	A'	895	895	1.18	1.92	0.47	0.64
13	A'	778	778	12.53	8.36	0.15	0.26
14	A"	932	932	2.96	1.81	0.75	0.86
15	A"	898	898	3.48	1.55	0.75	0.86
16	A"	801	801	74.61	1.41	0.75	0.86
17	A"	637	637	11.67	0.14	0.75	0.86
18	A"	582	582	6.89	1.66	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.127	0.389
C2	0.648	-0.961
C3	0.000	1.154
N4	-0.680	-1.064
O5	-1.139	0.361
H6	2.149	0.717
H7	1.235	-1.864
H8	-0.165	2.216

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4319	1.3624	2.3185	2.2663	1.0737	2.2551	2.2384
C2	1.4319		2.2123	1.3321	2.2233	2.2514	1.0769	3.2798
C3	1.3624	2.2123		2.3205	1.3881	2.1931	3.2611	1.0749
N4	2.3185	1.3321	2.3205		1.4977	3.3432	2.0751	3.3209
O5	2.2663	2.2233	1.3881	1.4977		3.3075	3.2539	2.0954
H6	1.0737	2.2514	2.1931	3.3432	3.3075		2.7382	2.7574
H7	2.2551	1.0769	3.2611	2.0751	3.2539	2.7382		4.3139
H8	2.2384	3.2798	1.0749	3.3209	2.0954	2.7574	4.3139

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	113.986	C1	C2	H7	127.453
C1	C3	O5	110.961	C1	C3	H8	133.036
C2	C1	C3	104.663	C2	C1	H6	127.353
C2	N4	O5	103.405	C3	C1	H6	127.984
C3	O5	N4	106.984	N4	C2	H7	118.561
O5	C3	H8	116.003

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B2PLYP=FULLultrafine/3-21G

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	-0.356
2	C	0.052
3	C	0.148
4	N	-0.208
5	O	-0.346
6	H	0.213
7	H	0.246
8	H	0.249

	x	y	z	Total
	2.861	1.453	0.000	3.209
CHELPG
AIM
ESP

	x	y	z
x	5.585	-0.319	0.000
y	-0.319	6.314	0.000
z	0.000	0.000	1.732

<r²>	79.767
(<r²>)^1/2	8.931

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B2PLYP=FULLultrafine/3-21G

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)