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	hartrees
Energy at 0K	-246.064453
Energy at 298.15K
HF Energy	-246.064453
Nuclear repulsion energy	163.187830

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'	3305	3305	0.20	118.43	0.10	0.18
2	A'	3279	3279	0.20	52.92	0.61	0.76
3	A'	3259	3259	0.69	87.53	0.36	0.53
4	A'	1621	1621	10.91	2.91	0.02	0.05
5	A'	1487	1487	32.11	40.96	0.18	0.30
6	A'	1418	1418	7.13	3.49	0.09	0.16
7	A'	1262	1262	7.09	17.34	0.09	0.16
8	A'	1170	1170	19.71	1.77	0.40	0.57
9	A'	1141	1141	8.87	14.57	0.09	0.16
10	A'	1052	1052	5.35	2.43	0.57	0.72
11	A'	944	944	23.26	3.01	0.26	0.42
12	A'	928	928	0.28	2.67	0.49	0.65
13	A'	927	927	16.63	2.88	0.15	0.25
14	A"	931	931	5.79	0.32	0.75	0.86
15	A"	896	896	0.13	0.61	0.75	0.86
16	A"	795	795	63.41	0.11	0.75	0.86
17	A"	660	660	1.54	0.20	0.75	0.86
18	A"	618	618	13.50	0.38	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.121	0.363
C2	0.611	-0.957
C3	0.000	1.118
N4	-0.691	-0.979
O5	-1.083	0.341
H6	2.144	0.690
H7	1.148	-1.892
H8	-0.178	2.180

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4156	1.3511	2.2545	2.2040	1.0743	2.2553	2.2331
C2	1.4156		2.1632	1.3016	2.1340	2.2508	1.0781	3.2345
C3	1.3511	2.1632		2.2075	1.3331	2.1862	3.2214	1.0765
N4	2.2545	1.3016	2.2075		1.3766	3.2897	2.0532	3.1995
O5	2.2040	2.1340	1.3331	1.3766		3.2460	3.1565	2.0492
H6	1.0743	2.2508	2.1862	3.2897	3.2460		2.7676	2.7589
H7	2.2553	1.0781	3.2214	2.0532	3.1565	2.7676		4.2821
H8	2.2331	3.2345	1.0765	3.1995	2.0492	2.7589	4.2821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.065	C1	C2	H7	128.974
C1	C3	O5	110.386	C1	C3	H8	133.500
C2	C1	C3	102.835	C2	C1	H6	128.847
C2	N4	O5	105.613	C3	C1	H6	128.319
C3	O5	N4	109.100	N4	C2	H7	118.960
O5	C3	H8	116.114

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: mPW1PW91/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	-0.307
2	C	0.102
3	C	-0.810
4	N	-0.797
5	O	-0.795
6	H	0.530
7	H	1.040
8	H	1.038

	x	y	z	Total
	2.546	1.518	0.000	2.964
CHELPG
AIM
ESP

	x	y	z
x	7.005	-0.083	0.000
y	-0.083	7.658	0.000
z	0.000	0.000	4.442

<r²>	76.092
(<r²>)^1/2	8.723

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: mPW1PW91/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)