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	hartrees
Energy at 0K	-246.064000
Energy at 298.15K
HF Energy	-246.064000
Nuclear repulsion energy	163.190594

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'	3306	3167	0.20	119.17	0.10	0.18
2	A'	3280	3142	0.19	52.64	0.61	0.76
3	A'	3260	3124	0.69	87.83	0.36	0.53
4	A'	1621	1553	11.00	2.89	0.03	0.05
5	A'	1487	1425	32.23	40.79	0.18	0.30
6	A'	1419	1359	7.07	3.54	0.08	0.15
7	A'	1262	1209	7.11	17.17	0.09	0.16
8	A'	1170	1121	19.75	1.76	0.40	0.57
9	A'	1141	1093	8.86	14.57	0.09	0.16
10	A'	1052	1008	5.36	2.41	0.57	0.72
11	A'	944	905	23.12	3.00	0.26	0.41
12	A'	929	890	0.29	2.64	0.50	0.67
13	A'	927	888	16.89	2.92	0.15	0.26
14	A"	931	892	5.66	0.32	0.75	0.86
15	A"	896	858	0.13	0.60	0.75	0.86
16	A"	794	760	63.77	0.11	0.75	0.86
17	A"	660	633	1.46	0.19	0.75	0.86
18	A"	617	592	13.62	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	2.2551	2.2330
C2	1.4156		2.1632	1.3016	2.1340	2.2507	1.0781	3.2345
C3	1.3511	2.1632		2.2075	1.3330	2.1862	3.2212	1.0764
N4	2.2545	1.3016	2.2075		1.3766	3.2896	2.0533	3.1995
O5	2.2040	2.1340	1.3330	1.3766		3.2460	3.1565	2.0492
H6	1.0743	2.2507	2.1862	3.2896	3.2460		2.7673	2.7588
H7	2.2551	1.0781	3.2212	2.0533	3.1565	2.7673		4.2819
H8	2.2330	3.2345	1.0764	3.1995	2.0492	2.7588	4.2819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.066	C1	C2	H7	128.962
C1	C3	O5	110.386	C1	C3	H8	133.491
C2	C1	C3	102.834	C2	C1	H6	128.844
C2	N4	O5	105.613	C3	C1	H6	128.321
C3	O5	N4	109.102	N4	C2	H7	118.972
O5	C3	H8	116.124

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: mPW1PW91/aug-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	-0.208
2	C	-0.043
3	C	-0.325
4	N	-0.459
5	O	-0.275
6	H	0.320
7	H	0.490
8	H	0.499

	x	y	z	Total
	2.549	1.518	0.000	2.967
CHELPG
AIM
ESP

	x	y	z
x	6.998	-0.083	0.000
y	-0.083	7.647	0.000
z	0.000	0.000	4.437

<r²>	76.092
(<r²>)^1/2	8.723

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)