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	hartrees
Energy at 0K	-133.893868
Energy at 298.15K	-133.900036
Nuclear repulsion energy	76.066288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3520	3395	1.44
2	A'	3220	3106	29.27
3	A'	3125	3014	18.12
4	A'	1512	1459	1.12
5	A'	1293	1248	1.65
6	A'	1246	1202	20.01
7	A'	1106	1067	6.61
8	A'	1001	966	7.03
9	A'	888	857	61.61
10	A'	774	746	17.86
11	A"	3207	3094	0.37
12	A"	3119	3008	31.48
13	A"	1475	1423	0.43
14	A"	1254	1210	9.82
15	A"	1139	1099	1.77
16	A"	1096	1057	1.54
17	A"	912	880	11.44
18	A"	885	853	0.10

Atom	x (Å)	y (Å)	z (Å)
N1	-0.038	0.872	0.000
H2	0.897	1.275	0.000
C3	-0.038	-0.397	0.742
C4	-0.038	-0.397	-0.742
H5	-0.961	-0.606	1.284
H6	0.876	-0.705	1.254
H7	-0.961	-0.606	-1.284
H8	0.876	-0.705	-1.254

	N1	H2	C3	C4	H5	H6	H7	H8
N1		1.0186	1.4698	1.4698	2.1651	2.2126	2.1651	2.2126
H2	1.0186		2.0544	2.0544	2.9400	2.3441	2.9400	2.3441
C3	1.4698	2.0544		1.4834	1.0909	1.0920	2.2359	2.2164
C4	1.4698	2.0544	1.4834		2.2359	2.2164	1.0909	1.0920
H5	2.1651	2.9400	1.0909	2.2359		1.8396	2.5680	3.1343
H6	2.2126	2.3441	1.0920	2.2164	1.8396		3.1343	2.5078
H7	2.1651	2.9400	2.2359	1.0909	2.5680	3.1343		1.8396
H8	2.2126	2.3441	2.2164	1.0920	3.1343	2.5078	1.8396

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C4	59.694	N1	C3	H5	114.645
N1	C3	H6	118.726	N1	C4	C3	59.694
N1	C4	H7	114.645	N1	C4	H8	118.726
H2	N1	C3	109.974	H2	N1	C4	109.974
C3	N1	C4	60.613	C3	C4	H7	119.809
C3	C4	H8	117.972	C4	C3	H5	119.809
C4	C3	H6	117.972	H5	C3	H6	114.862
H7	C4	H8	114.862

All results from a given calculation for C₂H₅N (Aziridine)

using model chemistry: B3PW91/aug-cc-pVDZ

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	-0.331
2	H	-0.014
3	C	1.054
4	C	1.054
5	H	-0.438
6	H	-0.443
7	H	-0.438
8	H	-0.443

	x	y	z	Total
	1.289	-1.058	0.000	1.668
CHELPG
AIM
ESP

	x	y	z
x	4.539	0.059	0.000
y	0.059	4.959	0.000
z	0.000	0.000	5.297

<r²>	39.852
(<r²>)^1/2	6.313

All results from a given calculation for C2H5N (Aziridine)

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₅N (Aziridine)