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	hartrees
Energy at 0K	-169.746026
Energy at 298.15K	-169.750451
HF Energy	-169.746026
Nuclear repulsion energy	75.222113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3442	3297	1.84
2	A	3212	3077	19.25
3	A	3109	2979	31.34
4	A	1528	1464	1.80
5	A	1362	1305	22.92
6	A	1311	1255	37.31
7	A	1260	1207	14.73
8	A	1207	1156	1.73
9	A	1087	1041	7.85
10	A	973	932	18.30
11	A	941	901	31.81
12	A	816	782	6.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.705	-0.295	0.017
N2	-0.702	-0.476	-0.162
O3	-0.087	0.849	0.022
H4	1.166	-0.559	0.971
H5	1.316	-0.452	-0.873
H6	-1.101	-0.679	0.759

	C1	N2	O3	H4	H5	H6
C1		1.4295	1.3921	1.0922	1.0906	1.9897
N2	1.4295		1.4729	2.1861	2.1396	1.0240
O3	1.3921	1.4729		2.1101	2.1130	1.9766
H4	1.0922	2.1861	2.1101		1.8532	2.2799
H5	1.0906	2.1396	2.1130	1.8532		2.9251
H6	1.9897	1.0240	1.9766	2.2799	2.9251

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.300	C1	N2	H6	107.227
C1	O3	N2	59.782	N2	C1	O3	62.918
N2	C1	H4	119.610	N2	C1	H5	115.556
O3	C1	H4	115.765	O3	C1	H5	116.134
O3	N2	H6	103.203	H4	C1	H5	116.205

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

using model chemistry: B1B95/aug-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	1.204
2	N	-0.094
3	O	-0.528
4	H	-0.304
5	H	-0.301
6	H	0.024

	x	y	z	Total
	1.263	-1.549	1.418	2.450
CHELPG
AIM
ESP

	x	y	z
x	4.177	0.046	-0.033
y	0.046	3.660	-0.057
z	-0.033	-0.057	3.405

<r²>	33.164
(<r²>)^1/2	5.759

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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