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	hartrees
Energy at 0K	-245.818176
Energy at 298.15K
HF Energy	-245.565308
Nuclear repulsion energy	161.480768

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'	3318	3179	0.10	120.63	0.11	0.19
2	A'	3294	3156	0.15	53.30	0.69	0.81
3	A'	3274	3137	0.80	92.79	0.39	0.57
4	A'	1597	1531	7.98	2.50	0.06	0.11
5	A'	1473	1412	30.56	26.73	0.35	0.51
6	A'	1400	1342	4.83	2.71	0.12	0.21
7	A'	1238	1186	6.47	12.06	0.20	0.33
8	A'	1153	1105	20.84	2.52	0.74	0.85
9	A'	1127	1080	7.22	10.43	0.17	0.30
10	A'	1042	998	7.15	4.64	0.69	0.82
11	A'	930	891	9.91	4.58	0.60	0.75
12	A'	913	874	0.59	1.12	0.43	0.60
13	A'	882	845	22.40	5.49	0.16	0.27
14	A"	902	864	4.78	1.81	0.75	0.86
15	A"	865	829	0.08	0.23	0.75	0.86
16	A"	784	751	49.00	1.14	0.75	0.86
17	A"	647	620	2.18	0.37	0.75	0.86
18	A"	610	584	12.91	1.10	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.133	0.366
C2	0.619	-0.963
C3	0.000	1.129
N4	-0.699	-0.992
O5	-1.095	0.346
H6	2.166	0.696
H7	1.160	-1.907
H8	-0.185	2.199

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4255	1.3659	2.2807	2.2279	1.0845	2.2734	2.2576
C2	1.4255		2.1817	1.3185	2.1562	2.2689	1.0881	3.2629
C3	1.3659	2.1817		2.2327	1.3460	2.2092	3.2501	1.0862
N4	2.2807	1.3185	2.2327		1.3943	3.3257	2.0727	3.2320
O5	2.2279	2.1562	1.3460	1.3943		3.2797	3.1873	2.0649
H6	1.0845	2.2689	2.2092	3.3257	3.2797		2.7907	2.7906
H7	2.2734	1.0881	3.2501	2.0727	3.1873	2.7907		4.3209
H8	2.2576	3.2629	1.0862	3.2320	2.0649	2.7906	4.3209

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.381	C1	C2	H7	129.008
C1	C3	O5	110.474	C1	C3	H8	133.732
C2	C1	C3	102.790	C2	C1	H6	128.854
C2	N4	O5	105.238	C3	C1	H6	128.356
C3	O5	N4	109.117	N4	C2	H7	118.611
O5	C3	H8	115.794

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B2PLYP=FULLultrafine/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	-0.153
2	C	0.123
3	C	0.203
4	N	-0.103
5	O	-0.146
6	H	0.010
7	H	0.027
8	H	0.039

	x	y	z	Total
	2.387	1.435	0.000	2.785
CHELPG
AIM
ESP

	x	y	z
x	6.070	-0.282	0.000
y	-0.282	6.807	0.000
z	0.000	0.000	2.659

<r²>	77.286
(<r²>)^1/2	8.791

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)