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	hartrees
Energy at 0K	-245.668620
Energy at 298.15K
HF Energy	-245.668620
Nuclear repulsion energy	160.047311

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'	3369	3220	0.75	121.42	0.10	0.19
2	A'	3344	3196	1.12	38.78	0.67	0.80
3	A'	3327	3180	0.61	81.31	0.46	0.63
4	A'	1611	1540	8.48	2.66	0.11	0.20
5	A'	1479	1414	28.71	29.52	0.40	0.57
6	A'	1404	1342	5.17	4.74	0.12	0.21
7	A'	1260	1205	8.16	8.99	0.29	0.45
8	A'	1165	1114	19.82	8.21	0.54	0.70
9	A'	1114	1065	3.54	7.95	0.14	0.24
10	A'	1066	1019	14.91	3.18	0.72	0.83
11	A'	944	902	3.80	5.05	0.66	0.80
12	A'	926	885	1.29	1.49	0.61	0.76
13	A'	802	766	21.91	8.40	0.18	0.30
14	A"	954	912	4.14	2.05	0.75	0.86
15	A"	917	876	2.72	0.68	0.75	0.86
16	A"	815	779	79.63	0.92	0.75	0.86
17	A"	645	616	6.06	0.07	0.75	0.86
18	A"	605	578	11.46	1.49	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.123	0.378
C2	0.633	-0.962
C3	0.000	1.147
N4	-0.688	-1.028
O5	-1.111	0.349
H6	2.150	0.700
H7	1.199	-1.880
H8	-0.180	2.208

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4260	1.3612	2.2924	2.2347	1.0762	2.2587	2.2468
C2	1.4260		2.2014	1.3227	2.1820	2.2494	1.0783	3.2721
C3	1.3612	2.2014		2.2810	1.3683	2.1960	3.2553	1.0762
N4	2.2924	1.3227	2.2810		1.4405	3.3223	2.0698	3.2754
O5	2.2347	2.1820	1.3683	1.4405		3.2803	3.2098	2.0793
H6	1.0762	2.2494	2.1960	3.3223	3.2803		2.7492	2.7757
H7	2.2587	1.0783	3.2553	2.0698	3.2098	2.7492		4.3139
H8	2.2468	3.2721	1.0762	3.2754	2.0793	2.7757	4.3139

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.969	C1	C2	H7	128.286
C1	C3	O5	109.916	C1	C3	H8	134.044
C2	C1	C3	104.316	C2	C1	H6	127.497
C2	N4	O5	104.226	C3	C1	H6	128.187
C3	O5	N4	108.573	N4	C2	H7	118.745
O5	C3	H8	116.039

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: PBE1PBE/6-31G

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	-0.240
2	C	-0.021
3	C	0.131
4	N	-0.127
5	O	-0.408
6	H	0.206
7	H	0.226
8	H	0.233

	x	y	z	Total
	3.207	1.599	0.000	3.584
CHELPG
AIM
ESP

	x	y	z
x	5.924	-0.248	0.000
y	-0.248	6.566	0.000
z	0.000	0.000	2.173

<r²>	78.304
(<r²>)^1/2	8.849

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: PBE1PBE/6-31G

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)