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	hartrees
Energy at 0K	-133.750721
Energy at 298.15K	-133.756809
Nuclear repulsion energy	75.486243

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3371	3352	0.64
2	A'	3125	3107	35.58
3	A'	3033	3016	15.68
4	A'	1455	1446	1.11
5	A'	1267	1260	1.57
6	A'	1211	1204	17.19
7	A'	1065	1059	6.84
8	A'	966	960	3.63
9	A'	862	857	47.00
10	A'	739	735	21.60
11	A"	3112	3094	0.45
12	A"	3027	3010	31.36
13	A"	1416	1408	0.00
14	A"	1221	1214	7.66
15	A"	1098	1091	1.71
16	A"	1042	1036	2.28
17	A"	876	871	8.19
18	A"	854	849	1.71

Atom	x (Å)	y (Å)	z (Å)
N1	-0.039	0.882	0.000
H2	0.923	1.259	0.000
C3	-0.039	-0.397	0.746
C4	-0.039	-0.397	-0.746
H5	-0.971	-0.609	1.294
H6	0.879	-0.725	1.262
H7	-0.971	-0.609	-1.294
H8	0.879	-0.725	-1.262

	N1	H2	C3	C4	H5	H6	H7	H8
N1		1.0327	1.4804	1.4804	2.1832	2.2403	2.1832	2.2403
H2	1.0327		2.0547	2.0547	2.9579	2.3519	2.9579	2.3519
C3	1.4804	2.0547		1.4914	1.1023	1.1033	2.2526	2.2322
C4	1.4804	2.0547	1.4914		2.2526	2.2322	1.1023	1.1033
H5	2.1832	2.9579	1.1023	2.2526		1.8544	2.5876	3.1578
H6	2.2403	2.3519	1.1033	2.2322	1.8544		3.1578	2.5248
H7	2.1832	2.9579	2.2526	1.1023	2.5876	3.1578		1.8544
H8	2.2403	2.3519	2.2322	1.1033	3.1578	2.5248	1.8544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C4	59.752	N1	C3	H5	114.622
N1	C3	H6	119.534	N1	C4	C3	59.752
N1	C4	H7	114.622	N1	C4	H8	119.534
H2	N1	C3	108.376	H2	N1	C4	108.376
C3	N1	C4	60.495	C3	C4	H7	119.817
C3	C4	H8	117.925	C4	C3	H5	119.817
C4	C3	H6	117.925	H5	C3	H6	114.443
H7	C4	H8	114.443

All results from a given calculation for C₂H₅N (Aziridine)

using model chemistry: PBEPBE/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	-0.186
2	H	0.094
3	C	-0.031
4	C	-0.031
5	H	0.044
6	H	0.033
7	H	0.044
8	H	0.033

	x	y	z	Total
	1.224	-0.875	0.000	1.505
CHELPG
AIM
ESP

	x	y	z
x	4.056	0.189	0.000
y	0.189	3.801	0.000
z	0.000	0.000	4.703

<r²>	40.121
(<r²>)^1/2	6.334

All results from a given calculation for C2H5N (Aziridine)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₅N (Aziridine)