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	hartrees
Energy at 0K	-133.759244
Energy at 298.15K	-133.765334
Nuclear repulsion energy	75.596683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3421	3382	0.57
2	A'	3144	3108	31.34
3	A'	3054	3019	20.12
4	A'	1482	1465	1.68
5	A'	1260	1246	0.81
6	A'	1203	1190	15.39
7	A'	1072	1060	11.60
8	A'	972	961	3.44
9	A'	856	846	56.90
10	A'	742	734	30.33
11	A"	3132	3096	0.68
12	A"	3049	3014	31.29
13	A"	1452	1435	0.06
14	A"	1228	1214	11.78
15	A"	1109	1096	3.97
16	A"	1061	1049	3.36
17	A"	889	879	14.21
18	A"	850	841	0.12

Atom	x (Å)	y (Å)	z (Å)
N1	-0.039	0.880	0.000
H2	0.906	1.282	0.000
C3	-0.039	-0.399	0.746
C4	-0.039	-0.399	-0.746
H5	-0.964	-0.607	1.292
H6	0.877	-0.717	1.259
H7	-0.964	-0.607	-1.292
H8	0.877	-0.717	-1.259

	N1	H2	C3	C4	H5	H6	H7	H8
N1		1.0270	1.4804	1.4804	2.1767	2.2300	2.1767	2.2300
H2	1.0270		2.0678	2.0678	2.9562	2.3629	2.9562	2.3629
C3	1.4804	2.0678		1.4919	1.0949	1.0967	2.2482	2.2268
C4	1.4804	2.0678	1.4919		2.2482	2.2268	1.0949	1.0967
H5	2.1767	2.9562	1.0949	2.2482		1.8450	2.5843	3.1481
H6	2.2300	2.3629	1.0967	2.2268	1.8450		3.1481	2.5176
H7	2.1767	2.9562	2.2482	1.0949	2.5843	3.1481		1.8450
H8	2.2300	2.3629	2.2268	1.0967	3.1481	2.5176	1.8450

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C4	59.743	N1	C3	H5	114.563
N1	C3	H6	119.092	N1	C4	C3	59.743
N1	C4	H7	114.563	N1	C4	H8	119.092
H2	N1	C3	109.791	H2	N1	C4	109.791
C3	N1	C4	60.514	C3	C4	H7	119.925
C3	C4	H8	117.882	C4	C3	H5	119.925
C4	C3	H6	117.882	H5	C3	H6	114.678
H7	C4	H8	114.678

All results from a given calculation for C₂H₅N (Aziridine)

using model chemistry: PBEPBE/6-31+G**

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	-0.364
2	H	0.297
3	C	-0.300
4	C	-0.300
5	H	0.173
6	H	0.161
7	H	0.173
8	H	0.161

	x	y	z	Total
	1.460	-1.178	0.000	1.877
CHELPG
AIM
ESP

	x	y	z
x	4.278	0.050	0.000
y	0.050	4.649	0.000
z	0.000	0.000	5.069

<r²>	40.384
(<r²>)^1/2	6.355

All results from a given calculation for C2H5N (Aziridine)

using model chemistry: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for C₂H₅N (Aziridine)