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	hartrees
Energy at 0K	-133.928048
Energy at 298.15K	-133.934252
HF Energy	-133.928048
Nuclear repulsion energy	76.526317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3561	3404	1.20
2	A'	3229	3087	31.38
3	A'	3140	3002	16.46
4	A'	1540	1472	1.05
5	A'	1310	1252	3.63
6	A'	1258	1203	22.22
7	A'	1135	1085	5.44
8	A'	1019	975	9.30
9	A'	898	858	58.60
10	A'	797	762	23.40
11	A"	3215	3074	0.40
12	A"	3133	2995	32.88
13	A"	1504	1438	0.27
14	A"	1276	1220	9.46
15	A"	1168	1116	3.25
16	A"	1126	1077	1.38
17	A"	928	887	12.55
18	A"	902	862	0.04

Atom	x (Å)	y (Å)	z (Å)
N1	-0.038	0.864	0.000
H2	0.880	1.287	0.000
C3	-0.038	-0.392	0.738
C4	-0.038	-0.392	-0.738
H5	-0.951	-0.609	1.278
H6	0.870	-0.706	1.239
H7	-0.951	-0.609	-1.278
H8	0.870	-0.706	-1.239

	N1	H2	C3	C4	H5	H6	H7	H8
N1		1.0106	1.4566	1.4566	2.1527	2.1967	2.1527	2.1967
H2	1.0106		2.0505	2.0505	2.9285	2.3470	2.9285	2.3470
C3	1.4566	2.0505		1.4761	1.0823	1.0835	2.2234	2.1983
C4	1.4566	2.0505	1.4761		2.2234	2.1983	1.0823	1.0835
H5	2.1527	2.9285	1.0823	2.2234		1.8233	2.5556	3.1079
H6	2.1967	2.3470	1.0835	2.1983	1.8233		3.1079	2.4787
H7	2.1527	2.9285	2.2234	1.0823	2.5556	3.1079		1.8233
H8	2.1967	2.3470	2.1983	1.0835	3.1079	2.4787	1.8233

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C4	59.556	N1	C3	H5	115.174
N1	C3	H6	118.992	N1	C4	C3	59.556
N1	C4	H7	115.174	N1	C4	H8	118.992
H2	N1	C3	111.141	H2	N1	C4	111.141
C3	N1	C4	60.887	C3	C4	H7	119.915
C3	C4	H8	117.559	C4	C3	H5	119.915
C4	C3	H6	117.559	H5	C3	H6	114.679
H7	C4	H8	114.679

All results from a given calculation for C₂H₅N (Aziridine)

using model chemistry: wB97X-D/cc-pVTZ

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	-0.237
2	H	0.117
3	C	-0.119
4	C	-0.119
5	H	0.088
6	H	0.092
7	H	0.088
8	H	0.092

	x	y	z	Total
	1.301	-1.063	0.000	1.680
CHELPG
AIM
ESP

	x	y	z
x	4.179	0.133	0.000
y	0.133	4.233	0.000
z	0.000	0.000	4.895

<r²>	39.353
(<r²>)^1/2	6.273

All results from a given calculation for C2H5N (Aziridine)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₅N (Aziridine)