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	hartrees
Energy at 0K	-169.749394
Energy at 298.15K	-169.753816
HF Energy	-169.749394
Nuclear repulsion energy	75.185320

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3459	3292	1.45
2	A	3218	3062	21.35
3	A	3117	2967	28.44
4	A	1557	1482	3.27
5	A	1367	1301	20.55
6	A	1315	1252	36.33
7	A	1273	1211	15.24
8	A	1222	1163	1.08
9	A	1099	1046	10.63
10	A	981	934	20.72
11	A	939	894	36.00
12	A	814	774	7.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.704	-0.298	0.017
N2	-0.704	-0.475	-0.161
O3	-0.084	0.851	0.022
H4	1.166	-0.561	0.968
H5	1.315	-0.460	-0.869
H6	-1.111	-0.675	0.756

	C1	N2	O3	H4	H5	H6
C1		1.4298	1.3931	1.0899	1.0878	1.9952
N2	1.4298		1.4748	2.1864	2.1388	1.0234
O3	1.3931	1.4748		2.1097	2.1133	1.9803
H4	1.0899	2.1864	2.1097		1.8458	2.2894
H5	1.0878	2.1388	2.1133	1.8458		2.9271
H6	1.9952	1.0234	1.9803	2.2894	2.9271

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.297	C1	N2	H6	107.682
C1	O3	N2	59.727	N2	C1	O3	62.976
N2	C1	H4	119.776	N2	C1	H5	115.657
O3	C1	H4	115.810	O3	C1	H5	116.282
O3	N2	H6	103.388	H4	C1	H5	115.899

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.060
2	N	-0.320
3	O	-0.252
4	H	0.157
5	H	0.168
6	H	0.307

	x	y	z	Total
	1.391	-1.710	1.596	2.722
CHELPG
AIM
ESP

	x	y	z
x	3.819	0.028	-0.047
y	0.028	3.202	-0.078
z	-0.047	-0.078	3.026

<r²>	33.225
(<r²>)^1/2	5.764

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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