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	hartrees
Energy at 0K	-132.242251
Energy at 298.15K	-132.248339
Nuclear repulsion energy	73.917824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3529	3149	0.84
2	A'	3462	3089	16.90
3	A'	3374	3011	0.29
4	A'	1636	1460	1.22
5	A'	1426	1273	11.04
6	A'	1314	1173	2.15
7	A'	1200	1071	4.34
8	A'	1055	941	10.90
9	A'	942	841	14.25
10	A'	840	750	5.38
11	A"	3519	3140	0.02
12	A"	3365	3003	3.52
13	A"	1608	1435	0.06
14	A"	1368	1220	3.89
15	A"	1237	1104	0.71
16	A"	1182	1055	0.43
17	A"	971	867	4.70
18	A"	927	827	4.51

Atom	x (Å)	y (Å)	z (Å)
N1	-0.041	0.925	0.000
H2	0.997	1.205	0.000
C3	-0.041	-0.413	0.756
C4	-0.041	-0.413	-0.756
H5	-0.978	-0.637	1.284
H6	0.868	-0.726	1.290
H7	-0.978	-0.637	-1.284
H8	0.868	-0.726	-1.290

	N1	H2	C3	C4	H5	H6	H7	H8
N1		1.0751	1.5366	1.5366	2.2283	2.2832	2.2283	2.2832
H2	1.0751		2.0658	2.0658	2.9905	2.3255	2.9905	2.3255
C3	1.5366	2.0658		1.5126	1.0987	1.0992	2.2564	2.2604
C4	1.5366	2.0658	1.5126		2.2564	2.2604	1.0987	1.0992
H5	2.2283	2.9905	1.0987	2.2564		1.8483	2.5680	3.1685
H6	2.2832	2.3255	1.0992	2.2604	1.8483		3.1685	2.5792
H7	2.2283	2.9905	2.2564	1.0987	2.5680	3.1685		1.8483
H8	2.2832	2.3255	2.2604	1.0992	3.1685	2.5792	1.8483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C4	60.517	N1	C3	H5	114.443
N1	C3	H6	119.107	N1	C4	C3	60.517
N1	C4	H7	114.443	N1	C4	H8	119.107
H2	N1	C3	103.128	H2	N1	C4	103.128
C3	N1	C4	58.967	C3	C4	H7	118.707
C3	C4	H8	119.024	C4	C3	H5	118.707
C4	C3	H6	119.024	H5	C3	H6	114.478
H7	C4	H8	114.478

All results from a given calculation for C₂H₅N (Aziridine)

using model chemistry: B3LYP/STO-3G

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	-0.273
2	H	0.154
3	C	-0.113
4	C	-0.113
5	H	0.091
6	H	0.082
7	H	0.091
8	H	0.082

	x	y	z	Total
	1.326	-1.170	0.000	1.768
CHELPG
AIM
ESP

	x	y	z
x	2.139	0.324	0.000
y	0.324	1.914	0.000
z	0.000	0.000	2.470

<r²>	40.529
(<r²>)^1/2	6.366

All results from a given calculation for C2H5N (Aziridine)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₂H₅N (Aziridine)