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	hartrees
Energy at 0K	-245.625498
Energy at 298.15K
HF Energy	-245.444898
Nuclear repulsion energy	158.346506

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'	3350	3350	0.31	126.52	0.12	0.21
2	A'	3325	3325	0.44	43.71	0.59	0.74
3	A'	3307	3307	0.86	83.75	0.47	0.64
4	A'	1574	1574	8.25	4.33	0.12	0.22
5	A'	1442	1442	28.84	25.36	0.47	0.64
6	A'	1385	1385	3.63	5.96	0.14	0.25
7	A'	1241	1241	6.77	8.78	0.24	0.39
8	A'	1159	1159	17.00	8.87	0.56	0.72
9	A'	1093	1093	1.36	7.32	0.15	0.26
10	A'	1037	1037	16.66	3.39	0.49	0.66
11	A'	932	932	4.21	5.53	0.63	0.77
12	A'	900	900	1.48	1.62	0.56	0.71
13	A'	707	707	16.40	10.18	0.17	0.29
14	A"	908	908	7.79	2.69	0.75	0.86
15	A"	879	879	0.50	0.30	0.75	0.86
16	A"	791	791	69.64	1.21	0.75	0.86
17	A"	626	626	8.41	0.04	0.75	0.86
18	A"	583	583	9.01	1.37	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.127	0.383
C2	0.645	-0.965
C3	0.000	1.158
N4	-0.685	-1.055
O5	-1.130	0.359
H6	2.153	0.709
H7	1.221	-1.878
H8	-0.178	2.220

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4319	1.3674	2.3129	2.2568	1.0768	2.2633	2.2525
C2	1.4319		2.2189	1.3331	2.2150	2.2531	1.0790	3.2894
C3	1.3674	2.2189		2.3158	1.3833	2.1996	3.2720	1.0766
N4	2.3129	1.3331	2.3158		1.4824	3.3413	2.0756	3.3131
O5	2.2568	2.2150	1.3833	1.4824		3.3017	3.2451	2.0896
H6	1.0768	2.2531	2.1996	3.3413	3.3017		2.7500	2.7778
H7	2.2633	1.0790	3.2720	2.0756	3.2451	2.7500		4.3296
H8	2.2525	3.2894	1.0766	3.3131	2.0896	2.7778	4.3296

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	113.493	C1	C2	H7	128.135
C1	C3	O5	110.261	C1	C3	H8	133.997
C2	C1	C3	104.845	C2	C1	H6	127.248
C2	N4	O5	103.631	C3	C1	H6	127.907
C3	O5	N4	107.770	N4	C2	H7	118.372
O5	C3	H8	115.742

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B2PLYP/6-31G

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	-0.196
2	C	-0.012
3	C	0.138
4	N	-0.122
5	O	-0.396
6	H	0.181
7	H	0.200
8	H	0.206

	x	y	z	Total
	3.243	1.553	0.000	3.595
CHELPG
AIM
ESP

	x	y	z
x	6.010	-0.274	0.000
y	-0.274	6.694	0.000
z	0.000	0.000	2.132

<r²>	79.738
(<r²>)^1/2	8.930

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)