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	hartrees
Energy at 0K	-169.789482
Energy at 298.15K	-169.793868
HF Energy	-169.789482
Nuclear repulsion energy	74.574700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3348	3248	3.23
2	A	3149	3055	33.89
3	A	3054	2962	31.86
4	A	1517	1471	3.19
5	A	1359	1318	20.98
6	A	1281	1243	34.94
7	A	1247	1210	10.09
8	A	1194	1158	1.03
9	A	1074	1042	9.29
10	A	957	928	15.15
11	A	903	876	28.12
12	A	769	746	5.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.697	-0.315	0.017
N2	-0.723	-0.465	-0.163
O3	-0.059	0.862	0.021
H4	1.162	-0.600	0.972
H5	1.309	-0.504	-0.876
H6	-1.123	-0.648	0.772

	C1	N2	O3	H4	H5	H6
C1		1.4395	1.3987	1.1000	1.0981	1.9983
N2	1.4395		1.4947	2.2043	2.1536	1.0325
O3	1.3987	1.4947		2.1285	2.1304	1.9938
H4	1.1000	2.2043	2.1285		1.8563	2.2937
H5	1.0981	2.1536	2.1304	1.8563		2.9404
H6	1.9983	1.0325	1.9938	2.2937	2.9404

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.903	C1	N2	H6	106.718
C1	O3	N2	59.558	N2	C1	O3	63.539
N2	C1	H4	119.862	N2	C1	H5	115.485
O3	C1	H4	116.313	O3	C1	H5	116.621
O3	N2	H6	102.630	H4	C1	H5	115.246

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

using model chemistry: B3LYPultrafine/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	0.183
2	N	-0.109
3	O	-0.256
4	H	0.029
5	H	0.040
6	H	0.113

	x	y	z	Total
	1.101	-1.579	1.406	2.384
CHELPG
AIM
ESP

	x	y	z
x	3.572	-0.030	-0.158
y	-0.030	2.746	-0.120
z	-0.158	-0.120	2.681

<r²>	33.324
(<r²>)^1/2	5.773

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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