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	hartrees
Energy at 0K	-169.728897
Energy at 298.15K	-169.733306
HF Energy	-169.728897
Nuclear repulsion energy	74.956114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3371	3253	2.04
2	A	3169	3058	30.80
3	A	3071	2963	30.33
4	A	1520	1467	3.51
5	A	1365	1317	20.45
6	A	1304	1258	35.05
7	A	1254	1210	12.29
8	A	1195	1153	0.95
9	A	1079	1042	9.24
10	A	962	929	17.22
11	A	932	899	27.67
12	A	800	772	5.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.703	-0.297	0.016
N2	-0.708	-0.475	-0.163
O3	-0.082	0.853	0.022
H4	1.174	-0.572	0.971
H5	1.320	-0.467	-0.875
H6	-1.101	-0.675	0.770

	C1	N2	O3	H4	H5	H6
C1		1.4342	1.3921	1.0995	1.0976	1.9915
N2	1.4342		1.4800	2.1996	2.1498	1.0320
O3	1.3921	1.4800		2.1232	2.1247	1.9828
H4	1.0995	2.1996	2.1232		1.8553	2.2858
H5	1.0976	2.1498	2.1247	1.8553		2.9345
H6	1.9915	1.0320	1.9828	2.2858	2.9345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.046	C1	N2	H6	106.573
C1	O3	N2	59.819	N2	C1	O3	63.135
N2	C1	H4	119.915	N2	C1	H5	115.596
O3	C1	H4	116.398	O3	C1	H5	116.671
O3	N2	H6	102.791	H4	C1	H5	115.218

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

using model chemistry: B3PW91/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	0.149
2	N	-0.131
3	O	-0.255
4	H	0.050
5	H	0.061
6	H	0.126

	x	y	z	Total
	1.164	-1.547	1.423	2.402
CHELPG
AIM
ESP

	x	y	z
x	3.541	-0.017	-0.143
y	-0.017	2.712	-0.124
z	-0.143	-0.124	2.657

<r²>	33.051
(<r²>)^1/2	5.749

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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