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	hartrees
Energy at 0K	-244.352418
Energy at 298.15K
HF Energy	-244.174080
Nuclear repulsion energy	158.059955

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'	3342	3342	0.68	101.66	0.10	0.18
2	A'	3316	3316	0.42	53.77	0.69	0.82
3	A'	3293	3293	1.00	75.73	0.40	0.57
4	A'	1550	1550	9.30	5.65	0.14	0.25
5	A'	1400	1400	29.12	11.22	0.62	0.76
6	A'	1371	1371	1.02	14.75	0.33	0.50
7	A'	1219	1219	5.11	8.81	0.22	0.36
8	A'	1159	1159	15.57	8.25	0.63	0.77
9	A'	1076	1076	2.23	7.06	0.14	0.24
10	A'	1021	1021	12.88	2.47	0.54	0.71
11	A'	943	943	3.45	5.57	0.58	0.73
12	A'	895	895	1.18	1.92	0.47	0.64
13	A'	778	778	12.52	8.36	0.15	0.26
14	A"	932	932	2.96	1.81	0.75	0.86
15	A"	898	898	3.48	1.55	0.75	0.86
16	A"	801	801	74.60	1.41	0.75	0.86
17	A"	637	637	11.69	0.14	0.75	0.86
18	A"	582	582	6.89	1.66	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.127	0.389
C2	0.648	-0.961
C3	0.000	1.154
N4	-0.680	-1.064
O5	-1.139	0.361
H6	2.149	0.717
H7	1.235	-1.864
H8	-0.165	2.216

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4319	1.3625	2.3186	2.2664	1.0737	2.2552	2.2385
C2	1.4319		2.2124	1.3322	2.2234	2.2514	1.0769	3.2799
C3	1.3625	2.2124		2.3206	1.3882	2.1931	3.2612	1.0749
N4	2.3186	1.3322	2.3206		1.4978	3.3433	2.0752	3.3210
O5	2.2664	2.2234	1.3882	1.4978		3.3076	3.2541	2.0955
H6	1.0737	2.2514	2.1931	3.3433	3.3076		2.7383	2.7575
H7	2.2552	1.0769	3.2612	2.0752	3.2541	2.7383		4.3140
H8	2.2385	3.2799	1.0749	3.3210	2.0955	2.7575	4.3140

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	113.987	C1	C2	H7	127.450
C1	C3	O5	110.961	C1	C3	H8	133.034
C2	C1	C3	104.663	C2	C1	H6	127.353
C2	N4	O5	103.405	C3	C1	H6	127.984
C3	O5	N4	106.984	N4	C2	H7	118.563
O5	C3	H8	116.004

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B2PLYP/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	-0.356
2	C	0.052
3	C	0.148
4	N	-0.208
5	O	-0.346
6	H	0.213
7	H	0.246
8	H	0.250

	x	y	z	Total
	2.861	1.453	0.000	3.209
CHELPG
AIM
ESP

	x	y	z
x	5.585	-0.319	0.000
y	-0.319	6.315	0.000
z	0.000	0.000	1.732

<r²>	79.772
(<r²>)^1/2	8.932

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B2PLYP/3-21G

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)