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	hartrees
Energy at 0K	-245.776339
Energy at 298.15K
HF Energy	-245.776339
Nuclear repulsion energy	160.708867

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'	3223	3205	0.05	126.96	0.11	0.20
2	A'	3197	3178	0.06	65.62	0.62	0.77
3	A'	3175	3156	0.78	98.15	0.38	0.56
4	A'	1551	1542	7.13	2.46	0.06	0.10
5	A'	1435	1427	25.70	24.12	0.34	0.51
6	A'	1351	1344	3.36	3.48	0.11	0.19
7	A'	1192	1185	5.81	13.72	0.20	0.33
8	A'	1105	1098	16.87	3.37	0.66	0.79
9	A'	1092	1086	8.44	9.81	0.18	0.31
10	A'	1008	1002	10.15	5.47	0.72	0.84
11	A'	896	891	7.56	3.97	0.67	0.80
12	A'	884	879	0.31	1.14	0.46	0.63
13	A'	847	842	20.38	4.67	0.14	0.24
14	A"	863	858	4.66	1.91	0.75	0.86
15	A"	819	815	0.53	0.42	0.75	0.86
16	A"	751	746	47.12	1.46	0.75	0.86
17	A"	631	627	1.69	0.48	0.75	0.86
18	A"	594	591	11.75	1.01	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.138	0.367
C2	0.623	-0.964
C3	0.000	1.134
N4	-0.702	-0.998
O5	-1.101	0.346
H6	2.179	0.700
H7	1.171	-1.914
H8	-0.191	2.212

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4274	1.3715	2.2911	2.2388	1.0927	2.2819	2.2728
C2	1.4274		2.1880	1.3253	2.1651	2.2778	1.0969	3.2782
C3	1.3715	2.1880		2.2445	1.3538	2.2213	3.2649	1.0949
N4	2.2911	1.3253	2.2445		1.4023	3.3438	2.0847	3.2504
O5	2.2388	2.1651	1.3538	1.4023		3.2987	3.2046	2.0759
H6	1.0927	2.2778	2.2213	3.3438	3.2987		2.8017	2.8105
H7	2.2819	1.0969	3.2649	2.0847	3.2046	2.8017		4.3447
H8	2.2728	3.2782	1.0949	3.2504	2.0759	2.8105	4.3447

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.626	C1	C2	H7	128.896
C1	C3	O5	110.466	C1	C3	H8	133.992
C2	C1	C3	102.820	C2	C1	H6	128.851
C2	N4	O5	105.049	C3	C1	H6	128.329
C3	O5	N4	109.040	N4	C2	H7	118.478
O5	C3	H8	115.542

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: PBEPBE/cc-pVDZ

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	-0.134
2	C	0.127
3	C	0.186
4	N	-0.115
5	O	-0.113
6	H	-0.002
7	H	0.019
8	H	0.031

	x	y	z	Total
	2.241	1.411	0.000	2.648
CHELPG
AIM
ESP

	x	y	z
x	6.246	-0.253	0.000
y	-0.253	7.106	0.000
z	0.000	0.000	2.720

<r²>	77.726
(<r²>)^1/2	8.816

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)