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	hartrees
Energy at 0K	-169.755438
Energy at 298.15K	-169.759874
HF Energy	-169.755438
Nuclear repulsion energy	75.508457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3442	3300	3.90
2	A	3203	3070	34.99
3	A	3104	2975	37.45
4	A	1563	1498	3.29
5	A	1400	1342	24.56
6	A	1327	1273	37.79
7	A	1288	1234	13.86
8	A	1213	1163	1.29
9	A	1110	1064	10.81
10	A	989	948	19.13
11	A	950	911	33.41
12	A	829	794	6.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.699	-0.301	0.016
N2	-0.706	-0.466	-0.162
O3	-0.076	0.847	0.022
H4	1.156	-0.570	0.966
H5	1.308	-0.467	-0.867
H6	-1.109	-0.668	0.754

	C1	N2	O3	H4	H5	H6
C1		1.4256	1.3845	1.0877	1.0853	1.9871
N2	1.4256		1.4677	2.1787	2.1332	1.0206
O3	1.3845	1.4677		2.1010	2.1049	1.9742
H4	1.0877	2.1787	2.1010		1.8420	2.2767
H5	1.0853	2.1332	2.1049	1.8420		2.9167
H6	1.9871	1.0206	1.9742	2.2767	2.9167

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.155	C1	N2	H6	107.491
C1	O3	N2	59.891	N2	C1	O3	62.954
N2	C1	H4	119.592	N2	C1	H5	115.664
O3	C1	H4	115.875	O3	C1	H5	116.396
O3	N2	H6	103.549	H4	C1	H5	115.919

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

using model chemistry: B1B95/6-311G*

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	-0.165
2	N	-0.358
3	O	-0.242
4	H	0.213
5	H	0.226
6	H	0.326

	x	y	z	Total
	1.253	-1.643	1.549	2.582
CHELPG
AIM
ESP

	x	y	z
x	3.557	-0.025	-0.126
y	-0.025	2.742	-0.123
z	-0.126	-0.123	2.664

<r²>	32.835
(<r²>)^1/2	5.730

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

using model chemistry: B1B95/6-311G*

States and conformations

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