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	hartrees
Energy at 0K	-244.570535
Energy at 298.15K
HF Energy	-244.570535
Nuclear repulsion energy	159.586558

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'	3358	3207	1.32	95.53	0.10	0.18
2	A'	3328	3178	0.92	55.59	0.63	0.77
3	A'	3306	3157	0.92	74.30	0.39	0.56
4	A'	1584	1512	9.83	3.92	0.12	0.21
5	A'	1428	1364	26.58	23.05	0.45	0.62
6	A'	1388	1325	4.29	5.64	0.16	0.28
7	A'	1241	1185	7.09	8.45	0.31	0.47
8	A'	1161	1109	17.49	8.44	0.58	0.73
9	A'	1092	1043	3.26	7.30	0.13	0.24
10	A'	1047	1000	14.27	2.48	0.71	0.83
11	A'	945	902	2.96	5.24	0.66	0.79
12	A'	908	867	0.64	1.87	0.45	0.62
13	A'	835	797	17.29	7.16	0.15	0.26
14	A"	966	922	1.72	1.65	0.75	0.86
15	A"	922	881	4.68	1.62	0.75	0.86
16	A"	819	782	82.65	1.24	0.75	0.86
17	A"	643	614	10.41	0.12	0.75	0.86
18	A"	592	565	8.67	1.81	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.122	0.384
C2	0.637	-0.957
C3	0.000	1.145
N4	-0.680	-1.045
O5	-1.122	0.354
H6	2.144	0.709
H7	1.216	-1.863
H8	-0.167	2.205

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4257	1.3553	2.3001	2.2444	1.0722	2.2491	2.2309
C2	1.4257		2.1954	1.3200	2.1934	2.2459	1.0757	3.2623
C3	1.3553	2.1954		2.2928	1.3730	2.1876	3.2440	1.0738
N4	2.3001	1.3200	2.2928		1.4669	3.3243	2.0651	3.2907
O5	2.2444	2.1934	1.3730	1.4669		3.2854	3.2220	2.0838
H6	1.0722	2.2459	2.1876	3.3243	3.2854		2.7340	2.7528
H7	2.2491	1.0757	3.2440	2.0651	3.2220	2.7340		4.2968
H8	2.2309	3.2623	1.0738	3.2907	2.0838	2.7528	4.2968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	113.737	C1	C2	H7	127.531
C1	C3	O5	110.700	C1	C3	H8	133.058
C2	C1	C3	104.237	C2	C1	H6	127.513
C2	N4	O5	103.696	C3	C1	H6	128.249
C3	O5	N4	107.630	N4	C2	H7	118.731
O5	C3	H8	116.242

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: B1B95/3-21G*

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	-0.372
2	C	0.044
3	C	0.142
4	N	-0.215
5	O	-0.367
6	H	0.232
7	H	0.266
8	H	0.270

	x	y	z	Total
	2.911	1.491	0.000	3.271
CHELPG
AIM
ESP

	x	y	z
x	5.519	-0.302	0.000
y	-0.302	6.231	0.000
z	0.000	0.000	1.760

<r²>	78.451
(<r²>)^1/2	8.857

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B1B95/3-21G*

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)