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	hartrees
Energy at 0K	-244.521331
Energy at 298.15K
HF Energy	-244.521331
Nuclear repulsion energy	157.373962

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'	3269	3214	0.11	104.73	0.10	0.19
2	A'	3238	3183	0.23	67.11	0.61	0.76
3	A'	3213	3159	1.72	80.46	0.39	0.56
4	A'	1513	1487	8.56	5.77	0.13	0.23
5	A'	1367	1344	25.99	13.63	0.59	0.74
6	A'	1331	1308	1.20	10.56	0.28	0.44
7	A'	1179	1159	4.45	9.83	0.24	0.39
8	A'	1121	1102	15.48	8.31	0.65	0.79
9	A'	1058	1040	1.59	8.24	0.16	0.27
10	A'	991	974	13.72	2.86	0.45	0.62
11	A'	921	905	2.91	5.20	0.61	0.76
12	A'	873	858	1.30	1.41	0.48	0.65
13	A'	734	722	10.77	6.89	0.15	0.26
14	A"	899	884	2.70	1.84	0.75	0.86
15	A"	857	843	5.26	1.27	0.75	0.86
16	A"	771	758	75.38	1.43	0.75	0.86
17	A"	617	606	12.10	0.15	0.75	0.86
18	A"	566	556	6.26	1.75	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.132	0.388
C2	0.651	-0.962
C3	0.000	1.158
N4	-0.683	-1.072
O5	-1.144	0.367
H6	2.159	0.718
H7	1.244	-1.869
H8	-0.161	2.226

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4334	1.3686	2.3293	2.2758	1.0791	2.2593	2.2476
C2	1.4334		2.2176	1.3383	2.2332	2.2580	1.0832	3.2905
C3	1.3686	2.2176		2.3324	1.3910	2.2034	3.2719	1.0808
N4	2.3293	1.3383	2.3324		1.5110	3.3591	2.0850	3.3398
O5	2.2758	2.2332	1.3910	1.5110		3.3218	3.2708	2.1036
H6	1.0791	2.2580	2.2034	3.3591	3.3218		2.7437	2.7676
H7	2.2593	1.0832	3.2719	2.0850	3.2708	2.7437		4.3294
H8	2.2476	3.2905	1.0808	3.3398	2.1036	2.7676	4.3294

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	114.322	C1	C2	H7	127.185
C1	C3	O5	111.112	C1	C3	H8	132.809
C2	C1	C3	104.620	C2	C1	H6	127.413
C2	N4	O5	103.046	C3	C1	H6	127.967
C3	O5	N4	106.900	N4	C2	H7	118.492
O5	C3	H8	116.079

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B97D3/3-21G

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	-0.342
2	C	0.055
3	C	0.136
4	N	-0.225
5	O	-0.331
6	H	0.210
7	H	0.247
8	H	0.250

	x	y	z	Total
	2.799	1.442	0.000	3.148
CHELPG
AIM
ESP

	x	y	z
x	5.723	-0.277	0.000
y	-0.277	6.563	0.000
z	0.000	0.000	1.793

<r²>	80.093
(<r²>)^1/2	8.949

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B97D3/3-21G

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)