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	hartrees
Energy at 0K	-168.840794
Energy at 298.15K	-168.845309
HF Energy	-168.840794
Nuclear repulsion energy	76.253450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3715	3383	2.80
2	A	3356	3056	24.23
3	A	3258	2967	38.51
4	A	1660	1512	4.08
5	A	1465	1334	30.76
6	A	1425	1298	55.14
7	A	1378	1254	13.75
8	A	1341	1221	0.34
9	A	1187	1081	7.21
10	A	1059	964	19.46
11	A	995	906	55.73
12	A	898	818	9.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.703	-0.280	0.017
N2	-0.683	-0.477	-0.160
O3	-0.103	0.833	0.023
H4	1.164	-0.535	0.964
H5	1.321	-0.418	-0.861
H6	-1.102	-0.695	0.729

	C1	N2	O3	H4	H5	H6
C1		1.4111	1.3749	1.0837	1.0820	1.9847
N2	1.4111		1.4446	2.1627	2.1231	1.0068
O3	1.3749	1.4446		2.0891	2.0920	1.9576
H4	1.0837	2.1627	2.0891		1.8353	2.2840
H5	1.0820	2.1231	2.0920	1.8353		2.9109
H6	1.9847	1.0068	1.9576	2.2840	2.9109

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.548	C1	N2	H6	109.196
C1	O3	N2	60.002	N2	C1	O3	62.450
N2	C1	H4	119.621	N2	C1	H5	116.147
O3	C1	H4	115.856	O3	C1	H5	116.238
O3	N2	H6	104.569	H4	C1	H5	115.872

All results from a given calculation for CNOH₃ (1,2-oxaziridine)

using model chemistry: HF/aug-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	1.182
2	N	-0.155
3	O	-0.735
4	H	-0.174
5	H	-0.178
6	H	0.060

	x	y	z	Total
	1.417	-1.731	1.498	2.692
CHELPG
AIM
ESP

	x	y	z
x	3.887	0.100	-0.028
y	0.100	3.429	-0.035
z	-0.028	-0.035	3.060

<r²>	32.579
(<r²>)^1/2	5.708

All results from a given calculation for CNOH3 (1,2-oxaziridine)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for CNOH₃ (1,2-oxaziridine)