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	hartrees
Energy at 0K	-245.945116
Energy at 298.15K
HF Energy	-245.644607
Nuclear repulsion energy	162.210112

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'	3309	3309	0.09	123.78	0.10	0.18
2	A'	3286	3286	0.19	52.05	0.65	0.79
3	A'	3266	3266	0.65	88.82	0.36	0.53
4	A'	1590	1590	9.00	3.32	0.04	0.08
5	A'	1459	1459	31.12	31.00	0.26	0.41
6	A'	1405	1405	5.18	3.17	0.05	0.10
7	A'	1249	1249	5.05	14.12	0.11	0.19
8	A'	1158	1158	22.43	3.74	0.41	0.58
9	A'	1126	1126	7.43	11.55	0.08	0.15
10	A'	1049	1049	6.79	2.78	0.64	0.78
11	A'	935	935	10.20	3.83	0.61	0.76
12	A'	917	917	1.12	1.04	0.52	0.68
13	A'	874	874	22.70	6.42	0.16	0.28
14	A"	915	915	5.56	0.83	0.75	0.86
15	A"	878	878	0.60	0.15	0.75	0.86
16	A"	790	790	62.14	0.03	0.75	0.86
17	A"	649	649	2.48	0.15	0.75	0.86
18	A"	611	611	12.61	0.51	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.124	0.366
C2	0.618	-0.959
C3	0.000	1.125
N4	-0.691	-0.992
O5	-1.092	0.345
H6	2.146	0.694
H7	1.159	-1.890
H8	-0.179	2.185

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4183	1.3561	2.2667	2.2164	1.0733	2.2562	2.2373
C2	1.4183		2.1737	1.3097	2.1510	2.2508	1.0768	3.2435
C3	1.3561	2.1737		2.2266	1.3422	2.1888	3.2301	1.0750
N4	2.2667	1.3097	2.2266		1.3958	3.3000	2.0571	3.2177
O5	2.2164	2.1510	1.3422	1.3958		3.2570	3.1728	2.0542
H6	1.0733	2.2508	2.1888	3.3000	3.2570		2.7656	2.7619
H7	2.2562	1.0768	3.2301	2.0571	3.1728	2.7656		4.2890
H8	2.2373	3.2435	1.0750	3.2177	2.0542	2.7619	4.2890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.319	C1	C2	H7	128.928
C1	C3	O5	110.452	C1	C3	H8	133.604
C2	C1	C3	103.138	C2	C1	H6	128.671
C2	N4	O5	105.279	C3	C1	H6	128.192
C3	O5	N4	108.813	N4	C2	H7	118.753
O5	C3	H8	115.944

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B2PLYP/Def2TZVPP

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	-0.183
2	C	-0.014
3	C	0.052
4	N	-0.129
5	O	-0.120
6	H	0.129
7	H	0.124
8	H	0.142

	x	y	z	Total
	2.567	1.514	0.000	2.981
CHELPG
AIM
ESP

	x	y	z
x	6.737	-0.168	0.001
y	-0.168	7.363	0.000
z	0.001	0.000	3.994

<r²>	76.915
(<r²>)^1/2	8.770

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)