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	hartrees
Energy at 0K	-133.772264
Energy at 298.15K	-133.778371
Nuclear repulsion energy	75.720448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3395	3360	2.23
2	A'	3124	3092	49.04
3	A'	3037	3005	22.29
4	A'	1490	1474	0.73
5	A'	1284	1270	4.76
6	A'	1217	1204	19.29
7	A'	1079	1068	13.12
8	A'	981	971	3.59
9	A'	864	855	50.45
10	A'	753	745	28.40
11	A"	3110	3078	1.07
12	A"	3031	3000	42.84
13	A"	1460	1444	0.12
14	A"	1249	1236	10.45
15	A"	1118	1106	3.05
16	A"	1054	1043	4.88
17	A"	898	889	13.04
18	A"	851	842	0.07

Atom	x (Å)	y (Å)	z (Å)
N1	-0.039	0.879	0.000
H2	0.909	1.272	0.000
C3	-0.039	-0.398	0.744
C4	-0.039	-0.398	-0.744
H5	-0.962	-0.607	1.291
H6	0.876	-0.717	1.256
H7	-0.962	-0.607	-1.291
H8	0.876	-0.717	-1.256

	N1	H2	C3	C4	H5	H6	H7	H8
N1		1.0256	1.4786	1.4786	2.1748	2.2276	2.1748	2.2276
H2	1.0256		2.0595	2.0595	2.9494	2.3526	2.9494	2.3526
C3	1.4786	2.0595		1.4881	1.0935	1.0953	2.2446	2.2220
C4	1.4786	2.0595	1.4881		2.2446	2.2220	1.0935	1.0953
H5	2.1748	2.9494	1.0935	2.2446		1.8414	2.5822	3.1427
H6	2.2276	2.3526	1.0953	2.2220	1.8414		3.1427	2.5116
H7	2.1748	2.9494	2.2446	1.0935	2.5822	3.1427		1.8414
H8	2.2276	2.3526	2.2220	1.0953	3.1427	2.5116	1.8414

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C4	59.787	N1	C3	H5	114.639
N1	C3	H6	119.121	N1	C4	C3	59.787
N1	C4	H7	114.639	N1	C4	H8	119.121
H2	N1	C3	109.319	H2	N1	C4	109.319
C3	N1	C4	60.425	C3	C4	H7	120.021
C3	C4	H8	117.856	C4	C3	H5	120.021
C4	C3	H6	117.856	H5	C3	H6	114.558
H7	C4	H8	114.558

All results from a given calculation for C₂H₅N (Aziridine)

using model chemistry: PBEPBE/6-311G*

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	-0.437
2	H	0.305
3	C	-0.372
4	C	-0.372
5	H	0.226
6	H	0.212
7	H	0.226
8	H	0.212

	x	y	z	Total
	1.369	-1.046	0.000	1.722
CHELPG
AIM
ESP

	x	y	z
x	4.062	0.176	0.000
y	0.176	3.946	0.000
z	0.000	0.000	4.769

<r²>	40.082
(<r²>)^1/2	6.331

All results from a given calculation for C2H5N (Aziridine)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₂H₅N (Aziridine)