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	hartrees
Energy at 0K	-246.141934
Energy at 298.15K
HF Energy	-246.141934
Nuclear repulsion energy	162.053534

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'	3274	3274	0.04	131.88	0.10	0.18
2	A'	3250	3250	0.01	57.44	0.66	0.80
3	A'	3228	3228	1.27	94.27	0.37	0.54
4	A'	1591	1591	10.11	3.76	0.01	0.02
5	A'	1457	1457	30.95	36.62	0.21	0.35
6	A'	1398	1398	4.96	4.44	0.04	0.07
7	A'	1244	1244	5.40	17.68	0.08	0.14
8	A'	1149	1149	21.75	4.59	0.29	0.45
9	A'	1119	1119	8.19	13.48	0.06	0.11
10	A'	1045	1045	7.56	2.49	0.60	0.75
11	A'	924	924	9.87	2.45	0.71	0.83
12	A'	905	905	1.18	0.66	0.52	0.68
13	A'	863	863	22.93	6.30	0.12	0.21
14	A"	914	914	6.14	0.25	0.75	0.86
15	A"	877	877	0.07	0.58	0.75	0.86
16	A"	789	789	63.31	0.10	0.75	0.86
17	A"	643	643	2.56	0.15	0.75	0.86
18	A"	605	605	11.64	0.42	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.124	0.367
C2	0.618	-0.959
C3	0.000	1.126
N4	-0.691	-0.995
O5	-1.093	0.346
H6	2.149	0.695
H7	1.162	-1.891
H8	-0.182	2.188

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4191	1.3561	2.2691	2.2174	1.0761	2.2589	2.2411
C2	1.4191		2.1740	1.3090	2.1518	2.2537	1.0799	3.2469
C3	1.3561	2.1740		2.2305	1.3429	2.1917	3.2332	1.0779
N4	2.2691	1.3090	2.2305		1.4002	3.3045	2.0581	3.2235
O5	2.2174	2.1518	1.3429	1.4002		3.2610	3.1768	2.0551
H6	1.0761	2.2537	2.1917	3.3045	3.2610		2.7685	2.7684
H7	2.2589	1.0799	3.2332	2.0581	3.1768	2.7685		4.2953
H8	2.2411	3.2469	1.0779	3.2235	2.0551	2.7684	4.2953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.493	C1	C2	H7	128.852
C1	C3	O5	110.485	C1	C3	H8	133.756
C2	C1	C3	103.120	C2	C1	H6	128.640
C2	N4	O5	105.116	C3	C1	H6	128.240
C3	O5	N4	108.786	N4	C2	H7	118.655
O5	C3	H8	115.759

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: TPSSh/daug-cc-pVTZ

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	0.010
2	C	0.424
3	C	-0.613
4	N	-0.774
5	O	-0.811
6	H	0.249
7	H	0.770
8	H	0.745

	x	y	z	Total
	2.556	1.498	0.000	2.963
CHELPG
AIM
ESP

	x	y	z
x	7.160	-0.077	0.000
y	-0.077	7.871	0.000
z	0.000	0.000	4.490

<r²>	76.909
(<r²>)^1/2	8.770

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: TPSSh/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)