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	hartrees
Energy at 0K	-244.411784
Energy at 298.15K
HF Energy	-244.411784
Nuclear repulsion energy	159.339069

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'	3350	3215	1.35	94.39	0.10	0.18
2	A'	3320	3187	0.91	54.40	0.63	0.77
3	A'	3298	3166	0.89	73.16	0.39	0.56
4	A'	1580	1517	10.09	4.03	0.12	0.22
5	A'	1428	1371	26.58	22.55	0.45	0.62
6	A'	1386	1330	4.26	5.85	0.16	0.28
7	A'	1239	1189	7.04	8.43	0.30	0.46
8	A'	1159	1112	17.58	8.34	0.58	0.74
9	A'	1093	1049	2.94	7.44	0.14	0.24
10	A'	1046	1004	14.37	2.50	0.69	0.82
11	A'	951	913	3.14	5.17	0.65	0.79
12	A'	914	877	0.73	1.68	0.45	0.62
13	A'	831	798	16.52	7.16	0.15	0.27
14	A"	963	924	1.57	1.64	0.75	0.86
15	A"	918	881	4.71	1.46	0.75	0.86
16	A"	816	783	83.78	1.18	0.75	0.86
17	A"	646	620	10.84	0.12	0.75	0.86
18	A"	595	572	8.85	1.82	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.124	0.383
C2	0.638	-0.959
C3	0.000	1.146
N4	-0.682	-1.045
O5	-1.124	0.355
H6	2.148	0.709
H7	1.218	-1.867
H8	-0.165	2.210

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4273	1.3581	2.3025	2.2483	1.0747	2.2524	2.2351
C2	1.4273		2.1992	1.3226	2.1978	2.2497	1.0781	3.2683
C3	1.3581	2.1992		2.2949	1.3749	2.1920	3.2501	1.0762
N4	2.3025	1.3226	2.2949		1.4682	3.3294	2.0705	3.2955
O5	2.2483	2.1978	1.3749	1.4682		3.2914	3.2288	2.0882
H6	1.0747	2.2497	2.1920	3.3294	3.2914		2.7385	2.7570
H7	2.2524	1.0781	3.2501	2.0705	3.2288	2.7385		4.3049
H8	2.2351	3.2683	1.0762	3.2955	2.0882	2.7570	4.3049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	113.657	C1	C2	H7	127.508
C1	C3	O5	110.702	C1	C3	H8	132.976
C2	C1	C3	104.256	C2	C1	H6	127.539
C2	N4	O5	103.787	C3	C1	H6	128.205
C3	O5	N4	107.598	N4	C2	H7	118.835
O5	C3	H8	116.322

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: HSEh1PBE/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	-0.387
2	C	0.046
3	C	0.142
4	N	-0.220
5	O	-0.363
6	H	0.237
7	H	0.271
8	H	0.275

	x	y	z	Total
	2.901	1.503	0.000	3.267
CHELPG
AIM
ESP

	x	y	z
x	5.532	-0.301	0.000
y	-0.301	6.249	0.000
z	0.000	0.000	1.765

<r²>	78.687
(<r²>)^1/2	8.871

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: HSEh1PBE/3-21G*

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)