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	hartrees
Energy at 0K	-169.809654
Energy at 298.15K	-169.813975
HF Energy	-169.809654
Nuclear repulsion energy	73.700955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3251	3241	6.16
2	A	3063	3054	32.42
3	A	2979	2970	40.89
4	A	1497	1492	1.87
5	A	1328	1324	24.08
6	A	1210	1206	24.09
7	A	1194	1190	13.82
8	A	1169	1165	5.29
9	A	1049	1045	10.17
10	A	935	932	14.53
11	A	840	837	24.82
12	A	699	697	5.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.669	-0.381	0.017
N2	-0.775	-0.412	-0.161
O3	0.030	0.880	0.018
H4	1.101	-0.701	0.971
H5	1.253	-0.629	-0.872
H6	-1.184	-0.541	0.779

	C1	N2	O3	H4	H5	H6
C1		1.4546	1.4135	1.0948	1.0930	2.0094
N2	1.4546		1.5330	2.2096	2.1598	1.0334
O3	1.4135	1.5330		2.1339	2.1369	2.0181
H4	1.0948	2.2096	2.1339		1.8509	2.2984
H5	1.0930	2.1598	2.1369	1.8509		2.9451
H6	2.0094	1.0334	2.0181	2.2984	2.9451

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.401	C1	N2	H6	106.505
C1	O3	N2	58.998	N2	C1	O3	64.601
N2	C1	H4	119.492	N2	C1	H5	115.206
O3	C1	H4	116.007	O3	C1	H5	116.404
O3	N2	H6	101.931	H4	C1	H5	115.560

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

using model chemistry: BLYP/cc-pVTZ

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	0.076
2	N	-0.135
3	O	-0.243
4	H	0.069
5	H	0.082
6	H	0.151

	x	y	z	Total
	1.000	-1.658	1.388	2.382
CHELPG
AIM
ESP

	x	y	z
x	4.049	-0.056	-0.110
y	-0.056	3.367	-0.082
z	-0.110	-0.082	3.183

<r²>	34.087
(<r²>)^1/2	5.838

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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