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	hartrees
Energy at 0K	-168.891987
Energy at 298.15K	-168.896511
HF Energy	-168.891987
Nuclear repulsion energy	76.686218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3711	3371	2.72
2	A	3330	3025	27.73
3	A	3240	2943	40.69
4	A	1681	1527	4.49
5	A	1474	1339	30.92
6	A	1430	1299	56.18
7	A	1390	1263	14.04
8	A	1361	1236	0.05
9	A	1206	1095	7.43
10	A	1067	969	20.08
11	A	1003	911	54.66
12	A	918	834	9.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.698	-0.282	0.017
N2	-0.684	-0.468	-0.159
O3	-0.095	0.829	0.024
H4	1.154	-0.543	0.956
H5	1.313	-0.428	-0.853
H6	-1.107	-0.688	0.721

	C1	N2	O3	H4	H5	H6
C1		1.4047	1.3652	1.0766	1.0749	1.9789
N2	1.4047		1.4364	2.1513	2.1137	1.0011
O3	1.3652	1.4364		2.0771	2.0811	1.9522
H4	1.0766	2.1513	2.0771		1.8192	2.2779
H5	1.0749	2.1137	2.0811	1.8192		2.8979
H6	1.9789	1.0011	1.9522	2.2779	2.8979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.426	C1	N2	H6	109.533
C1	O3	N2	60.121	N2	C1	O3	62.453
N2	C1	H4	119.635	N2	C1	H5	116.323
O3	C1	H4	116.062	O3	C1	H5	116.545
O3	N2	H6	105.023	H4	C1	H5	115.454

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

using model chemistry: HF/cc-pVQZ

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	0.224
2	N	-0.201
3	O	-0.330
4	H	0.054
5	H	0.077
6	H	0.176

	x	y	z	Total
	1.376	-1.715	1.489	2.656
CHELPG
AIM
ESP

	x	y	z
x	3.749	0.087	-0.041
y	0.087	3.223	-0.050
z	-0.041	-0.050	2.903

<r²>	32.253
(<r²>)^1/2	5.679

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

using model chemistry: HF/cc-pVQZ

States and conformations

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