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	hartrees
Energy at 0K	-245.978164
Energy at 298.15K
HF Energy	-245.978164
Nuclear repulsion energy	162.633521

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'	3326	3326	1.37	114.24	0.11	0.19
2	A'	3293	3293	1.42	58.28	0.50	0.66
3	A'	3279	3279	0.18	96.62	0.34	0.50
4	A'	1637	1637	11.44	2.65	0.05	0.09
5	A'	1504	1504	34.40	45.80	0.15	0.26
6	A'	1419	1419	8.50	3.46	0.13	0.24
7	A'	1264	1264	9.67	15.47	0.11	0.20
8	A'	1180	1180	15.79	2.06	0.25	0.41
9	A'	1140	1140	10.15	14.01	0.10	0.18
10	A'	1045	1045	3.47	2.72	0.52	0.68
11	A'	972	972	41.61	4.65	0.12	0.22
12	A'	932	932	5.28	1.92	0.64	0.78
13	A'	927	927	2.11	1.86	0.68	0.81
14	A"	932	932	7.63	0.28	0.75	0.86
15	A"	904	904	0.23	0.49	0.75	0.86
16	A"	786	786	62.53	0.03	0.75	0.86
17	A"	660	660	0.99	0.22	0.75	0.86
18	A"	616	616	15.17	0.40	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.128	0.366
C2	0.610	-0.964
C3	0.000	1.123
N4	-0.696	-0.977
O5	-1.084	0.340
H6	2.157	0.695
H7	1.144	-1.908
H8	-0.184	2.190

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4265	1.3582	2.2650	2.2118	1.0809	2.2732	2.2468
C2	1.4265		2.1739	1.3067	2.1376	2.2682	1.0843	3.2521
C3	1.3582	2.1739		2.2124	1.3373	2.1990	3.2390	1.0829
N4	2.2650	1.3067	2.2124		1.3728	3.3075	2.0623	3.2083
O5	2.2118	2.1376	1.3373	1.3728		3.2605	3.1645	2.0576
H6	1.0809	2.2682	2.1990	3.3075	3.2605		2.7929	2.7774
H7	2.2732	1.0843	3.2390	2.0623	3.1645	2.7929		4.3072
H8	2.2468	3.2521	1.0829	3.2083	2.0576	2.7774	4.3072

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.855	C1	C2	H7	129.241
C1	C3	O5	110.278	C1	C3	H8	133.654
C2	C1	C3	102.614	C2	C1	H6	129.017
C2	N4	O5	105.810	C3	C1	H6	128.370
C3	O5	N4	109.443	N4	C2	H7	118.903
O5	C3	H8	116.068

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: M06-2X/daug-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	4.143
2	C	-1.170
3	C	-0.729
4	N	0.715
5	O	-0.163
6	H	-1.113
7	H	-0.930
8	H	-0.754

	x	y	z	Total
	2.564	1.509	0.000	2.975
CHELPG
AIM
ESP

	x	y	z
x	7.021	-0.114	0.000
y	-0.114	7.636	0.000
z	0.000	0.000	4.439

<r²>	76.668
(<r²>)^1/2	8.756

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: M06-2X/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)