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	hartrees
Energy at 0K	-245.976300
Energy at 298.15K
HF Energy	-245.976300
Nuclear repulsion energy	162.131031

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'	3300	3300	0.09	127.47	0.09	0.17
2	A'	3274	3274	0.15	51.52	0.66	0.80
3	A'	3254	3254	0.79	92.70	0.37	0.54
4	A'	1606	1606	10.35	3.52	0.02	0.03
5	A'	1481	1481	31.63	38.66	0.19	0.32
6	A'	1402	1402	5.49	4.84	0.05	0.09
7	A'	1245	1245	6.53	17.73	0.09	0.16
8	A'	1153	1153	19.11	2.05	0.44	0.61
9	A'	1128	1128	7.99	14.63	0.07	0.14
10	A'	1042	1042	6.72	2.71	0.63	0.77
11	A'	932	932	19.49	2.80	0.34	0.51
12	A'	917	917	0.54	1.67	0.58	0.73
13	A'	911	911	18.34	4.49	0.16	0.27
14	A"	911	911	7.19	0.19	0.75	0.86
15	A"	874	874	0.13	0.66	0.75	0.86
16	A"	774	774	62.95	0.08	0.75	0.86
17	A"	651	651	1.35	0.21	0.75	0.86
18	A"	610	610	14.09	0.38	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.129	0.364
C2	0.614	-0.963
C3	0.000	1.126
N4	-0.697	-0.984
O5	-1.089	0.344
H6	2.160	0.693
H7	1.154	-1.906
H8	-0.181	2.195

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4230	1.3615	2.2696	2.2176	1.0830	2.2697	2.2510
C2	1.4230		2.1772	1.3118	2.1468	2.2653	1.0863	3.2565
C3	1.3615	2.1772		2.2223	1.3408	2.2032	3.2437	1.0845
N4	2.2696	1.3118	2.2223		1.3845	3.3133	2.0680	3.2210
O5	2.2176	2.1468	1.3408	1.3845		3.2680	3.1767	2.0622
H6	1.0830	2.2653	2.2032	3.3133	3.2680		2.7864	2.7815
H7	2.2697	1.0863	3.2437	2.0680	3.1767	2.7864		4.3125
H8	2.2510	3.2565	1.0845	3.2210	2.0622	2.7815	4.3125

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.112	C1	C2	H7	129.019
C1	C3	O5	110.293	C1	C3	H8	133.622
C2	C1	C3	102.844	C2	C1	H6	128.863
C2	N4	O5	105.508	C3	C1	H6	128.293
C3	O5	N4	109.243	N4	C2	H7	118.869
O5	C3	H8	116.085

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B3PW91/daug-cc-pVDZ

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	3.496
2	C	-0.851
3	C	-0.509
4	N	0.502
5	O	-0.240
6	H	-0.997
7	H	-0.760
8	H	-0.640

	x	y	z	Total
	2.567	1.517	0.000	2.981
CHELPG
AIM
ESP

	x	y	z
x	7.134	-0.077	0.000
y	-0.077	7.820	0.000
z	0.000	0.000	4.511

<r²>	76.918
(<r²>)^1/2	8.770

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B3PW91/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)