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	hartrees
Energy at 0K	-169.798616
Energy at 298.15K	-169.803040
HF Energy	-169.798616
Nuclear repulsion energy	75.315218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3440	3282	1.58
2	A	3194	3047	23.52
3	A	3097	2954	30.03
4	A	1554	1483	1.94
5	A	1362	1299	19.53
6	A	1304	1244	37.94
7	A	1270	1211	13.96
8	A	1221	1165	1.11
9	A	1099	1049	10.96
10	A	982	936	18.95
11	A	928	885	35.12
12	A	813	776	7.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.700	-0.301	0.017
N2	-0.706	-0.469	-0.162
O3	-0.077	0.850	0.022
H4	1.158	-0.571	0.966
H5	1.311	-0.467	-0.866
H6	-1.111	-0.669	0.755

	C1	N2	O3	H4	H5	H6
C1		1.4278	1.3892	1.0883	1.0861	1.9901
N2	1.4278		1.4733	2.1813	2.1365	1.0215
O3	1.3892	1.4733		2.1064	2.1097	1.9784
H4	1.0883	2.1813	2.1064		1.8420	2.2806
H5	1.0861	2.1365	2.1097	1.8420		2.9209
H6	1.9901	1.0215	1.9784	2.2806	2.9209

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.195	C1	N2	H6	107.525
C1	O3	N2	59.753	N2	C1	O3	63.052
N2	C1	H4	119.596	N2	C1	H5	115.728
O3	C1	H4	115.940	O3	C1	H5	116.397
O3	N2	H6	103.445	H4	C1	H5	115.798

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

using model chemistry: mPW1PW91/TZVP

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	-0.090
2	N	-0.160
3	O	-0.217
4	H	0.118
5	H	0.132
6	H	0.217

	x	y	z	Total
	1.307	-1.672	1.556	2.631
CHELPG
AIM
ESP

	x	y	z
x	3.788	-0.014	-0.100
y	-0.014	3.065	-0.111
z	-0.100	-0.111	2.916

<r²>	33.059
(<r²>)^1/2	5.750

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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