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	hartrees
Energy at 0K	-246.059351
Energy at 298.15K
HF Energy	-246.059351
Nuclear repulsion energy	160.115615

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'	3206	3198	0.04	134.49	0.11	0.20
2	A'	3184	3176	0.06	66.94	0.65	0.79
3	A'	3158	3150	0.92	96.81	0.35	0.52
4	A'	1532	1528	8.15	3.85	0.05	0.09
5	A'	1400	1396	26.87	31.91	0.29	0.45
6	A'	1348	1344	4.46	3.39	0.07	0.13
7	A'	1202	1199	4.65	13.48	0.13	0.23
8	A'	1110	1107	21.47	6.83	0.38	0.55
9	A'	1066	1064	10.75	9.14	0.06	0.11
10	A'	1011	1009	12.94	2.78	0.74	0.85
11	A'	906	903	6.02	4.70	0.69	0.82
12	A'	881	879	0.77	0.84	0.48	0.65
13	A'	744	742	19.90	7.15	0.17	0.28
14	A"	854	851	9.43	1.51	0.75	0.86
15	A"	819	817	0.24	0.01	0.75	0.86
16	A"	748	746	60.23	0.30	0.75	0.86
17	A"	612	610	3.14	0.14	0.75	0.86
18	A"	578	577	10.75	0.63	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.131	0.373
C2	0.628	-0.964
C3	0.000	1.138
N4	-0.690	-1.021
O5	-1.111	0.356
H6	2.162	0.702
H7	1.185	-1.896
H8	-0.180	2.207

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4285	1.3653	2.2938	2.2418	1.0821	2.2699	2.2540
C2	1.4285		2.1938	1.3192	2.1827	2.2646	1.0861	3.2719
C3	1.3653	2.1938		2.2674	1.3588	2.2053	3.2575	1.0836
N4	2.2938	1.3192	2.2674		1.4401	3.3323	2.0691	3.2684
O5	2.2418	2.1827	1.3588	1.4401		3.2909	3.2159	2.0720
H6	1.0821	2.2646	2.2053	3.3323	3.2909		2.7758	2.7835
H7	2.2699	1.0861	3.2575	2.0691	3.2159	2.7758		4.3240
H8	2.2540	3.2719	1.0836	3.2684	2.0720	2.7835	4.3240

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	113.131	C1	C2	H7	128.509
C1	C3	O5	110.758	C1	C3	H8	133.645
C2	C1	C3	103.459	C2	C1	H6	128.320
C2	N4	O5	104.478	C3	C1	H6	128.221
C3	O5	N4	108.174	N4	C2	H7	118.361
O5	C3	H8	115.597

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: BLYP/TZVP

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	-0.058
2	C	-0.163
3	C	-0.066
4	N	-0.034
5	O	-0.092
6	H	0.140
7	H	0.135
8	H	0.138

	x	y	z	Total
	2.683	1.515	0.000	3.081
CHELPG
AIM
ESP

	x	y	z
x	6.912	-0.162	0.000
y	-0.162	7.596	0.000
z	0.000	0.000	3.871

<r²>	78.573
(<r²>)^1/2	8.864

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: BLYP/TZVP

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)