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	hartrees
Energy at 0K	-133.977809
Energy at 298.15K	-133.983975
HF Energy	-133.977809
Nuclear repulsion energy	76.254082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3507	3393	1.70
2	A'	3193	3090	29.19
3	A'	3109	3008	17.83
4	A'	1525	1475	1.11
5	A'	1295	1252	5.31
6	A'	1237	1197	17.64
7	A'	1115	1078	6.10
8	A'	1006	973	8.53
9	A'	868	840	51.40
10	A'	779	753	27.44
11	A"	3180	3077	0.45
12	A"	3104	3003	31.70
13	A"	1498	1449	0.23
14	A"	1266	1225	8.87
15	A"	1155	1117	2.08
16	A"	1124	1087	1.32
17	A"	918	888	12.01
18	A"	853	825	0.00

Atom	x (Å)	y (Å)	z (Å)
N1	-0.038	0.867	0.000
H2	0.878	1.299	0.000
C3	-0.038	-0.394	0.740
C4	-0.038	-0.394	-0.740
H5	-0.950	-0.612	1.281
H6	0.869	-0.706	1.244
H7	-0.950	-0.612	-1.281
H8	0.869	-0.706	-1.244

	N1	H2	C3	C4	H5	H6	H7	H8
N1		1.0121	1.4625	1.4625	2.1585	2.2014	2.1585	2.2014
H2	1.0121		2.0623	2.0623	2.9377	2.3600	2.9377	2.3600
C3	1.4625	2.0623		1.4792	1.0825	1.0835	2.2275	2.2032
C4	1.4625	2.0623	1.4792		2.2275	2.2032	1.0825	1.0835
H5	2.1585	2.9377	1.0825	2.2275		1.8216	2.5621	3.1132
H6	2.2014	2.3600	1.0835	2.2032	1.8216		3.1132	2.4878
H7	2.1585	2.9377	2.2275	1.0825	2.5621	3.1132		1.8216
H8	2.2014	2.3600	2.2032	1.0835	3.1132	2.4878	1.8216

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C4	59.622	N1	C3	H5	115.209
N1	C3	H6	118.927	N1	C4	C3	59.622
N1	C4	H7	115.209	N1	C4	H8	118.927
H2	N1	C3	111.601	H2	N1	C4	111.601
C3	N1	C4	60.756	C3	C4	H7	120.014
C3	C4	H8	117.738	C4	C3	H5	120.014
C4	C3	H6	117.738	H5	C3	H6	114.489
H7	C4	H8	114.489

All results from a given calculation for C₂H₅N (Aziridine)

using model chemistry: B3LYPultrafine/aug-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	-0.388
2	H	0.057
3	C	-0.393
4	C	-0.393
5	H	0.301
6	H	0.258
7	H	0.301
8	H	0.258

	x	y	z	Total
	1.284	-1.081	0.000	1.678
CHELPG
AIM
ESP

	x	y	z
x	4.557	0.046	0.000
y	0.046	5.038	0.000
z	0.000	0.000	5.308

<r²>	39.828
(<r²>)^1/2	6.311

All results from a given calculation for C2H5N (Aziridine)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₅N (Aziridine)