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	hartrees
Energy at 0K	-133.759452
Energy at 298.15K	-133.765642
HF Energy	-133.759452
Nuclear repulsion energy	76.381458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3539	3363	0.25
2	A'	3243	3082	35.43
3	A'	3155	2998	16.46
4	A'	1560	1483	1.51
5	A'	1329	1263	1.82
6	A'	1276	1212	23.74
7	A'	1137	1080	6.31
8	A'	1019	969	7.33
9	A'	915	869	62.54
10	A'	783	744	24.46
11	A"	3230	3070	0.78
12	A"	3148	2991	30.72
13	A"	1521	1445	0.00
14	A"	1296	1232	9.87
15	A"	1165	1107	2.98
16	A"	1116	1061	3.19
17	A"	932	886	12.89
18	A"	926	880	0.08

Atom	x (Å)	y (Å)	z (Å)
N1	-0.038	0.867	0.000
H2	0.894	1.273	0.000
C3	-0.038	-0.393	0.739
C4	-0.038	-0.393	-0.739
H5	-0.956	-0.604	1.284
H6	0.871	-0.709	1.248
H7	-0.956	-0.604	-1.284
H8	0.871	-0.709	-1.248

	N1	H2	C3	C4	H5	H6	H7	H8
N1		1.0172	1.4609	1.4609	2.1572	2.2068	2.1572	2.2068
H2	1.0172		2.0474	2.0474	2.9314	2.3427	2.9314	2.3427
C3	1.4609	2.0474		1.4789	1.0875	1.0890	2.2318	2.2085
C4	1.4609	2.0474	1.4789		2.2318	2.2085	1.0875	1.0890
H5	2.1572	2.9314	1.0875	2.2318		1.8302	2.5684	3.1242
H6	2.2068	2.3427	1.0890	2.2085	1.8302		3.1242	2.4962
H7	2.1572	2.9314	2.2318	1.0875	2.5684	3.1242		1.8302
H8	2.2068	2.3427	2.2085	1.0890	3.1242	2.4962	1.8302

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C4	59.592	N1	C3	H5	114.873
N1	C3	H6	119.149	N1	C4	C3	59.592
N1	C4	H7	114.873	N1	C4	H8	119.149
H2	N1	C3	110.133	H2	N1	C4	110.133
C3	N1	C4	60.815	C3	C4	H7	120.060
C3	C4	H8	117.846	C4	C3	H5	120.060
C4	C3	H6	117.846	H5	C3	H6	114.465
H7	C4	H8	114.465

All results from a given calculation for C₂H₅N (Aziridine)

using model chemistry: PBE1PBE/6-31G*

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	-0.537
2	H	0.327
3	C	-0.260
4	C	-0.260
5	H	0.190
6	H	0.175
7	H	0.190
8	H	0.175

	x	y	z	Total
	1.427	-1.096	0.000	1.800
CHELPG
AIM
ESP

	x	y	z
x	3.740	0.198	0.000
y	0.198	3.501	0.000
z	0.000	0.000	4.358

<r²>	39.373
(<r²>)^1/2	6.275

All results from a given calculation for C2H5N (Aziridine)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₂H₅N (Aziridine)