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	hartrees
Energy at 0K	-133.060006
Energy at 298.15K	-133.066316
Nuclear repulsion energy	76.761846

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3768	3431	4.56
2	A'	3362	3061	42.52
3	A'	3272	2979	19.03
4	A'	1646	1499	1.79
5	A'	1382	1259	9.11
6	A'	1351	1230	20.10
7	A'	1224	1114	0.45
8	A'	1078	982	18.10
9	A'	952	867	80.99
10	A'	835	760	16.42
11	A"	3346	3047	0.69
12	A"	3261	2970	42.15
13	A"	1601	1458	0.10
14	A"	1368	1245	10.06
15	A"	1244	1133	1.88
16	A"	1224	1115	0.38
17	A"	990	901	11.45
18	A"	955	870	1.90

Atom	x (Å)	y (Å)	z (Å)
N1	-0.038	0.860	0.000
H2	0.872	1.282	0.000
C3	-0.038	-0.393	0.738
C4	-0.038	-0.393	-0.738
H5	-0.949	-0.605	1.278
H6	0.870	-0.689	1.247
H7	-0.949	-0.605	-1.278
H8	0.870	-0.689	-1.247

	N1	H2	C3	C4	H5	H6	H7	H8
N1		1.0022	1.4545	1.4545	2.1471	2.1861	2.1471	2.1861
H2	1.0022		2.0438	2.0438	2.9169	2.3323	2.9169	2.3323
C3	1.4545	2.0438		1.4750	1.0807	1.0820	2.2219	2.2020
C4	1.4545	2.0438	1.4750		2.2219	2.2020	1.0807	1.0820
H5	2.1471	2.9169	1.0807	2.2219		1.8219	2.5552	3.1130
H6	2.1861	2.3323	1.0820	2.2020	1.8219		3.1130	2.4935
H7	2.1471	2.9169	2.2219	1.0807	2.5552	3.1130		1.8219
H8	2.1861	2.3323	2.2020	1.0820	3.1130	2.4935	1.8219

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C4	59.531	N1	C3	H5	114.962
N1	C3	H6	118.308	N1	C4	C3	59.531
N1	C4	H7	114.962	N1	C4	H8	118.308
H2	N1	C3	111.265	H2	N1	C4	111.265
C3	N1	C4	60.938	C3	C4	H7	119.982
C3	C4	H8	118.076	C4	C3	H5	119.982
C4	C3	H6	118.076	H5	C3	H6	114.786
H7	C4	H8	114.786

All results from a given calculation for C₂H₅N (Aziridine)

using model chemistry: HF/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	-0.577
2	H	-0.004
3	C	0.862
4	C	0.862
5	H	-0.284
6	H	-0.287
7	H	-0.284
8	H	-0.287

	x	y	z	Total
	1.353	-1.154	0.000	1.778
CHELPG
AIM
ESP

	x	y	z
x	4.189	0.087	0.000
y	0.087	4.577	0.000
z	0.000	0.000	4.989

<r²>	39.410
(<r²>)^1/2	6.278

All results from a given calculation for C2H5N (Aziridine)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₅N (Aziridine)