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	hartrees
Energy at 0K	-245.849881
Energy at 298.15K
HF Energy	-245.849881
Nuclear repulsion energy	161.229819

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'	3208	3173	0.03	137.02	0.10	0.18
2	A'	3183	3147	0.10	64.81	0.59	0.74
3	A'	3162	3127	0.58	96.28	0.36	0.53
4	A'	1542	1525	8.71	4.56	0.01	0.01
5	A'	1420	1404	26.84	32.07	0.22	0.37
6	A'	1353	1338	3.90	5.78	0.02	0.04
7	A'	1200	1187	4.40	18.73	0.08	0.15
8	A'	1109	1096	20.88	3.54	0.43	0.60
9	A'	1091	1079	6.24	13.41	0.05	0.10
10	A'	1014	1002	9.55	2.81	0.72	0.84
11	A'	900	890	7.96	2.07	0.73	0.84
12	A'	888	878	0.79	0.91	0.62	0.77
13	A'	829	820	20.07	6.08	0.11	0.20
14	A"	876	867	5.93	0.25	0.75	0.86
15	A"	835	826	0.44	0.42	0.75	0.86
16	A"	754	746	62.87	0.08	0.75	0.86
17	A"	630	623	1.79	0.18	0.75	0.86
18	A"	594	587	12.11	0.33	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.129	0.367
C2	0.623	-0.961
C3	0.000	1.131
N4	-0.694	-1.000
O5	-1.100	0.348
H6	2.161	0.698
H7	1.171	-1.900
H8	-0.182	2.201

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4218	1.3631	2.2788	2.2296	1.0832	2.2675	2.2541
C2	1.4218		2.1827	1.3172	2.1640	2.2625	1.0873	3.2627
C3	1.3631	2.1827		2.2408	1.3502	2.2036	3.2491	1.0853
N4	2.2788	1.3172	2.2408		1.4080	3.3214	2.0710	3.2413
O5	2.2296	2.1640	1.3502	1.4080		3.2797	3.1959	2.0677
H6	1.0832	2.2625	2.2036	3.3214	3.2797		2.7800	2.7832
H7	2.2675	1.0873	3.2491	2.0710	3.1959	2.7800		4.3182
H8	2.2541	3.2627	1.0853	3.2413	2.0677	2.7832	4.3182

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.557	C1	C2	H7	128.823
C1	C3	O5	110.513	C1	C3	H8	133.718
C2	C1	C3	103.190	C2	C1	H6	128.656
C2	N4	O5	105.093	C3	C1	H6	128.154
C3	O5	N4	108.647	N4	C2	H7	118.620
O5	C3	H8	115.769

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: PBEPBEultrafine/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	-0.264
2	C	-0.180
3	C	-0.416
4	N	-0.364
5	O	-0.241
6	H	0.385
7	H	0.526
8	H	0.553

	x	y	z	Total
	2.493	1.492	0.000	2.906
CHELPG
AIM
ESP

	x	y	z
x	7.390	-0.048	0.000
y	-0.048	8.159	0.000
z	0.000	0.000	4.633

<r²>	77.671
(<r²>)^1/2	8.813

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)