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	hartrees
Energy at 0K	-133.891206
Energy at 298.15K	-133.897333
HF Energy	-133.891206
Nuclear repulsion energy	75.989513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3428	3375	1.00
2	A'	3142	3094	38.12
3	A'	3055	3009	21.68
4	A'	1490	1467	1.24
5	A'	1276	1257	5.40
6	A'	1211	1192	14.74
7	A'	1086	1069	7.13
8	A'	990	975	5.09
9	A'	860	847	50.82
10	A'	762	750	24.45
11	A"	3128	3080	0.54
12	A"	3051	3005	39.51
13	A"	1466	1443	0.05
14	A"	1242	1223	8.58
15	A"	1130	1112	1.70
16	A"	1087	1071	1.47
17	A"	899	885	10.73
18	A"	836	823	0.19

Atom	x (Å)	y (Å)	z (Å)
N1	-0.038	0.878	0.000
H2	0.900	1.274	0.000
C3	-0.038	-0.399	0.741
C4	-0.038	-0.399	-0.741
H5	-0.957	-0.607	1.282
H6	0.872	-0.707	1.251
H7	-0.957	-0.607	-1.282
H8	0.872	-0.707	-1.251

	N1	H2	C3	C4	H5	H6	H7	H8
N1		1.0182	1.4765	1.4765	2.1666	2.2148	2.1666	2.2148
H2	1.0182		2.0562	2.0562	2.9378	2.3427	2.9378	2.3427
C3	1.4765	2.0562		1.4823	1.0867	1.0879	2.2322	2.2118
C4	1.4765	2.0562	1.4823		2.2322	2.2118	1.0867	1.0879
H5	2.1666	2.9378	1.0867	2.2322		1.8325	2.5649	3.1265
H6	2.2148	2.3427	1.0879	2.2118	1.8325		3.1265	2.5018
H7	2.1666	2.9378	2.2322	1.0867	2.5649	3.1265		1.8325
H8	2.2148	2.3427	2.2118	1.0879	3.1265	2.5018	1.8325

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C4	59.871	N1	C3	H5	114.547
N1	C3	H6	118.678	N1	C4	C3	59.871
N1	C4	H7	114.547	N1	C4	H8	118.678
H2	N1	C3	109.646	H2	N1	C4	109.646
C3	N1	C4	60.259	C3	C4	H7	119.874
C3	C4	H8	117.941	C4	C3	H5	119.874
C4	C3	H6	117.941	H5	C3	H6	114.855
H7	C4	H8	114.855

All results from a given calculation for C₂H₅N (Aziridine)

using model chemistry: B97D3/aug-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	N	-0.348
2	H	0.041
3	C	-0.245
4	C	-0.245
5	H	0.205
6	H	0.192
7	H	0.205
8	H	0.192

	x	y	z	Total
	1.247	-1.038	0.000	1.622
CHELPG
AIM
ESP

	x	y	z
x	4.705	0.031	0.000
y	0.031	5.197	0.000
z	0.000	0.000	5.445

<r²>	39.959
(<r²>)^1/2	6.321

All results from a given calculation for C2H5N (Aziridine)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₅N (Aziridine)