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	hartrees
Energy at 0K	-168.831339
Energy at 298.15K	-168.835863
HF Energy	-168.831339
Nuclear repulsion energy	76.581260

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3719	3368	1.78
2	A	3339	3023	31.91
3	A	3245	2939	36.31
4	A	1681	1522	6.09
5	A	1481	1341	32.38
6	A	1435	1299	52.16
7	A	1392	1261	15.30
8	A	1358	1229	0.04
9	A	1204	1091	8.14
10	A	1067	966	19.93
11	A	1011	916	48.16
12	A	922	834	7.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.699	-0.281	0.017
N2	-0.684	-0.470	-0.160
O3	-0.097	0.830	0.024
H4	1.158	-0.543	0.957
H5	1.316	-0.427	-0.855
H6	-1.102	-0.689	0.726

	C1	N2	O3	H4	H5	H6
C1		1.4071	1.3662	1.0793	1.0776	1.9783
N2	1.4071		1.4382	2.1559	2.1176	1.0037
O3	1.3662	1.4382		2.0813	2.0850	1.9523
H4	1.0793	2.1559	2.0813		1.8226	2.2768
H5	1.0776	2.1176	2.0850	1.8226		2.9006
H6	1.9783	1.0037	1.9523	2.2768	2.9006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.381	C1	N2	H6	109.147
C1	O3	N2	60.163	N2	C1	O3	62.456
N2	C1	H4	119.665	N2	C1	H5	116.296
O3	C1	H4	116.159	O3	C1	H5	116.621
O3	N2	H6	104.758	H4	C1	H5	115.352

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

using model chemistry: HF/6-31G(2df,p)

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	0.019
2	N	-0.242
3	O	-0.368
4	H	0.144
5	H	0.155
6	H	0.292

	x	y	z	Total
	1.356	-1.693	1.487	2.630
CHELPG
AIM
ESP

	x	y	z
x	3.469	0.056	-0.118
y	0.056	2.755	-0.095
z	-0.118	-0.095	2.642

<r²>	32.188
(<r²>)^1/2	5.673

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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