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	hartrees
Energy at 0K	-169.603470
Energy at 298.15K	-169.607817
HF Energy	-169.603470
Nuclear repulsion energy	74.107745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3214	3196	9.77
2	A	3068	3050	36.10
3	A	2975	2958	34.06
4	A	1466	1457	3.31
5	A	1325	1318	17.80
6	A	1246	1239	29.67
7	A	1205	1198	9.57
8	A	1139	1133	1.35
9	A	1036	1030	9.67
10	A	921	916	16.37
11	A	890	885	20.22
12	A	750	746	6.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.702	-0.314	0.016
N2	-0.729	-0.468	-0.164
O3	-0.060	0.866	0.022
H4	1.172	-0.604	0.978
H5	1.316	-0.508	-0.884
H6	-1.113	-0.655	0.789

	C1	N2	O3	H4	H5	H6
C1		1.4502	1.4049	1.1089	1.1069	2.0019
N2	1.4502		1.5038	2.2218	2.1681	1.0445
O3	1.4049	1.5038		2.1433	2.1452	2.0025
H4	1.1089	2.2218	2.1433		1.8699	2.2938
H5	1.1069	2.1681	2.1452	1.8699		2.9532
H6	2.0019	1.0445	2.0025	2.2938	2.9532

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.760	C1	N2	H6	105.574
C1	O3	N2	59.695	N2	C1	O3	63.545
N2	C1	H4	119.911	N2	C1	H5	115.306
O3	C1	H4	116.502	O3	C1	H5	116.817
O3	N2	H6	102.081	H4	C1	H5	115.101

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

using model chemistry: PBEPBE/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	0.139
2	N	-0.114
3	O	-0.229
4	H	0.038
5	H	0.049
6	H	0.116

	x	y	z	Total
	1.034	-1.459	1.360	2.246
CHELPG
AIM
ESP

	x	y	z
x	3.670	-0.057	-0.168
y	-0.057	2.790	-0.137
z	-0.168	-0.137	2.812

<r²>	33.627
(<r²>)^1/2	5.799

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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