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	hartrees
Energy at 0K	-245.962812
Energy at 298.15K
HF Energy	-245.962812
Nuclear repulsion energy	162.926707

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'	3324	3195	0.24	113.85	0.11	0.20
2	A'	3296	3168	0.17	55.09	0.63	0.77
3	A'	3275	3148	0.88	92.63	0.38	0.55
4	A'	1637	1573	9.76	1.40	0.10	0.18
5	A'	1509	1450	31.69	29.21	0.29	0.45
6	A'	1419	1364	6.36	2.37	0.21	0.35
7	A'	1257	1208	10.51	12.68	0.21	0.35
8	A'	1174	1128	14.71	1.77	0.75	0.86
9	A'	1140	1096	9.75	10.44	0.20	0.34
10	A'	1045	1005	5.96	4.94	0.67	0.80
11	A'	951	914	35.37	4.66	0.14	0.24
12	A'	927	891	4.18	3.96	0.74	0.85
13	A'	918	882	2.43	0.76	0.73	0.84
14	A"	916	881	4.46	1.77	0.75	0.86
15	A"	881	847	0.11	0.29	0.75	0.86
16	A"	790	759	48.73	1.09	0.75	0.86
17	A"	658	633	1.46	0.45	0.75	0.86
18	A"	616	592	13.92	1.08	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.127	0.363
C2	0.610	-0.957
C3	0.000	1.119
N4	-0.697	-0.976
O5	-1.083	0.339
H6	2.158	0.692
H7	1.145	-1.903
H8	-0.187	2.187

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4182	1.3567	2.2626	2.2095	1.0825	2.2659	2.2478
C2	1.4182		2.1638	1.3065	2.1319	2.2623	1.0864	3.2437
C3	1.3567	2.1638		2.2079	1.3340	2.2000	3.2311	1.0845
N4	2.2626	1.3065	2.2079		1.3711	3.3066	2.0616	3.2041
O5	2.2095	2.1319	1.3340	1.3711		3.2599	3.1605	2.0532
H6	1.0825	2.2623	2.2000	3.3066	3.2599		2.7853	2.7813
H7	2.2659	1.0864	3.2311	2.0616	3.1605	2.7853		4.3011
H8	2.2478	3.2437	1.0845	3.2041	2.0532	2.7813	4.3011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.220	C1	C2	H7	129.080
C1	C3	O5	110.403	C1	C3	H8	133.779
C2	C1	C3	102.455	C2	C1	H6	129.068
C2	N4	O5	105.514	C3	C1	H6	128.477
C3	O5	N4	109.409	N4	C2	H7	118.701
O5	C3	H8	115.818

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B1B95/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	-0.162
2	C	0.135
3	C	0.210
4	N	-0.115
5	O	-0.143
6	H	0.009
7	H	0.027
8	H	0.039

	x	y	z	Total
	2.366	1.452	0.000	2.776
CHELPG
AIM
ESP

	x	y	z
x	6.008	-0.272	0.000
y	-0.272	6.714	0.000
z	0.000	0.000	2.679

<r²>	76.059
(<r²>)^1/2	8.721

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)