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	hartrees
Energy at 0K	-133.801633
Energy at 298.15K	-133.807732
HF Energy	-133.801633
Nuclear repulsion energy	75.862187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3414	3372	0.38
2	A'	3131	3093	30.23
3	A'	3043	3006	18.13
4	A'	1472	1454	0.92
5	A'	1267	1252	3.58
6	A'	1206	1191	17.35
7	A'	1073	1060	9.00
8	A'	975	963	3.67
9	A'	858	848	50.68
10	A'	751	742	22.52
11	A"	3117	3079	0.44
12	A"	3038	3002	33.45
13	A"	1444	1427	0.16
14	A"	1228	1213	9.20
15	A"	1113	1100	2.28
16	A"	1067	1054	3.05
17	A"	888	878	10.69
18	A"	844	834	0.50

Atom	x (Å)	y (Å)	z (Å)
N1	-0.038	0.870	0.000
H2	0.888	1.298	0.000
C3	-0.038	-0.394	0.742
C4	-0.038	-0.394	-0.742
H5	-0.958	-0.612	1.288
H6	0.875	-0.717	1.246
H7	-0.958	-0.612	-1.288
H8	0.875	-0.717	-1.246

	N1	H2	C3	C4	H5	H6	H7	H8
N1		1.0201	1.4658	1.4658	2.1679	2.2149	2.1679	2.2149
H2	1.0201		2.0666	2.0666	2.9515	2.3690	2.9515	2.3690
C3	1.4658	2.0666		1.4835	1.0913	1.0923	2.2388	2.2117
C4	1.4658	2.0666	1.4835		2.2388	2.2117	1.0913	1.0923
H5	2.1679	2.9515	1.0913	2.2388		1.8364	2.5757	3.1295
H6	2.2149	2.3690	1.0923	2.2117	1.8364		3.1295	2.4929
H7	2.1679	2.9515	2.2388	1.0913	2.5757	3.1295		1.8364
H8	2.2149	2.3690	2.2117	1.0923	3.1295	2.4929	1.8364

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C4	59.598	N1	C3	H5	115.167
N1	C3	H6	119.236	N1	C4	C3	59.598
N1	C4	H7	115.167	N1	C4	H8	119.236
H2	N1	C3	111.211	H2	N1	C4	111.211
C3	N1	C4	60.804	C3	C4	H7	120.028
C3	C4	H8	117.519	C4	C3	H5	120.028
C4	C3	H6	117.519	H5	C3	H6	114.487
H7	C4	H8	114.487

All results from a given calculation for C₂H₅N (Aziridine)

using model chemistry: PBEPBE/Def2TZVPP

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	-0.293
2	H	0.157
3	C	-0.084
4	C	-0.084
5	H	0.073
6	H	0.078
7	H	0.073
8	H	0.078

	x	y	z	Total
	1.269	-1.007	0.000	1.620
CHELPG
AIM
ESP

	x	y	z
x	4.471	0.144	0.000
y	0.144	4.649	0.000
z	0.000	0.000	5.259

<r²>	40.046
(<r²>)^1/2	6.328

All results from a given calculation for C2H5N (Aziridine)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₅N (Aziridine)