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	hartrees
Energy at 0K	-133.974950
Energy at 298.15K	-133.981119
Nuclear repulsion energy	76.265814

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3503	3386	0.37
2	A'	3192	3085	35.08
3	A'	3108	3004	18.14
4	A'	1527	1476	0.94
5	A'	1300	1257	6.59
6	A'	1239	1198	18.25
7	A'	1116	1079	6.33
8	A'	1007	974	8.31
9	A'	872	843	48.81
10	A'	778	752	28.41
11	A"	3178	3072	0.54
12	A"	3103	2999	35.97
13	A"	1499	1449	0.03
14	A"	1272	1229	9.08
15	A"	1155	1117	2.38
16	A"	1119	1081	2.28
17	A"	919	888	12.01
18	A"	857	828	0.01

Atom	x (Å)	y (Å)	z (Å)
N1	-0.038	0.873	0.000
H2	0.892	1.277	0.000
C3	-0.038	-0.397	0.740
C4	-0.038	-0.397	-0.740
H5	-0.952	-0.608	1.279
H6	0.868	-0.705	1.248
H7	-0.952	-0.608	-1.279
H8	0.868	-0.705	-1.248

	N1	H2	C3	C4	H5	H6	H7	H8
N1		1.0138	1.4696	1.4696	2.1599	2.2064	2.1599	2.2064
H2	1.0138		2.0526	2.0526	2.9309	2.3423	2.9309	2.3423
C3	1.4696	2.0526		1.4800	1.0823	1.0833	2.2266	2.2060
C4	1.4696	2.0526	1.4800		2.2266	2.2060	1.0823	1.0833
H5	2.1599	2.9309	1.0823	2.2266		1.8231	2.5582	3.1156
H6	2.2064	2.3423	1.0833	2.2060	1.8231		3.1156	2.4952
H7	2.1599	2.9309	2.2266	1.0823	2.5582	3.1156		1.8231
H8	2.2064	2.3423	2.2060	1.0833	3.1156	2.4952	1.8231

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C4	59.765	N1	C3	H5	114.800
N1	C3	H6	118.824	N1	C4	C3	59.765
N1	C4	H7	114.800	N1	C4	H8	118.824
H2	N1	C3	110.135	H2	N1	C4	110.135
C3	N1	C4	60.471	C3	C4	H7	119.875
C3	C4	H8	117.942	C4	C3	H5	119.875
C4	C3	H6	117.942	H5	C3	H6	114.675
H7	C4	H8	114.675

All results from a given calculation for C₂H₅N (Aziridine)

using model chemistry: B3LYP/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	ESP
1	N	-0.246	-0.515
2	H	0.128	0.342
3	C	-0.140	-0.189
4	C	-0.140	-0.189
5	H	0.099	0.153
6	H	0.100	0.123
7	H	0.099	0.153
8	H	0.100	0.123

	x	y	z	Total
	1.277	-1.049	0.000	1.653
CHELPG
AIM
ESP	1.255	-1.060	0.000	1.643

	x	y	z
x	4.225	0.143	0.000
y	0.143	4.295	0.000
z	0.000	0.000	4.960

<r²>	39.696
(<r²>)^1/2	6.300

All results from a given calculation for C2H5N (Aziridine)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₅N (Aziridine)