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	hartrees
Energy at 0K	-133.861859
Energy at 298.15K	-133.868030
Nuclear repulsion energy	76.303116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3519	3382	0.52
2	A'	3222	3097	33.74
3	A'	3126	3005	14.15
4	A'	1509	1451	1.40
5	A'	1306	1255	0.38
6	A'	1256	1207	20.35
7	A'	1111	1068	3.89
8	A'	994	955	5.37
9	A'	906	871	59.77
10	A'	769	739	18.99
11	A"	3208	3084	0.44
12	A"	3119	2998	29.92
13	A"	1461	1405	0.03
14	A"	1260	1211	8.34
15	A"	1135	1091	1.65
16	A"	1089	1046	1.86
17	A"	917	882	1.50
18	A"	903	868	9.30

Atom	x (Å)	y (Å)	z (Å)
N1	-0.038	0.869	0.000
H2	0.904	1.258	0.000
C3	-0.038	-0.392	0.739
C4	-0.038	-0.392	-0.739
H5	-0.961	-0.605	1.283
H6	0.873	-0.712	1.250
H7	-0.961	-0.605	-1.283
H8	0.873	-0.712	-1.250

	N1	H2	C3	C4	H5	H6	H7	H8
N1		1.0202	1.4616	1.4616	2.1608	2.2120	2.1608	2.2120
H2	1.0202		2.0396	2.0396	2.9325	2.3339	2.9325	2.3339
C3	1.4616	2.0396		1.4789	1.0920	1.0930	2.2330	2.2120
C4	1.4616	2.0396	1.4789		2.2330	2.2120	1.0920	1.0930
H5	2.1608	2.9325	1.0920	2.2330		1.8382	2.5652	3.1295
H6	2.2120	2.3339	1.0930	2.2120	1.8382		3.1295	2.5007
H7	2.1608	2.9325	2.2330	1.0920	2.5652	3.1295		1.8382
H8	2.2120	2.3339	2.2120	1.0930	3.1295	2.5007	1.8382

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C4	59.607	N1	C3	H5	114.831
N1	C3	H6	119.272	N1	C4	C3	59.607
N1	C4	H7	114.831	N1	C4	H8	119.272
H2	N1	C3	109.244	H2	N1	C4	109.244
C3	N1	C4	60.787	C3	C4	H7	119.826
C3	C4	H8	117.868	C4	C3	H5	119.826
C4	C3	H6	117.868	H5	C3	H6	114.553
H7	C4	H8	114.553

All results from a given calculation for C₂H₅N (Aziridine)

using model chemistry: B1B95/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	-0.213
2	H	0.098
3	C	-0.019
4	C	-0.019
5	H	0.044
6	H	0.034
7	H	0.044
8	H	0.034

	x	y	z	Total
	1.265	-0.923	0.000	1.565
CHELPG
AIM
ESP

	x	y	z
x	3.892	0.186	0.000
y	0.186	3.664	0.000
z	0.000	0.000	4.568

<r²>	39.436
(<r²>)^1/2	6.280

All results from a given calculation for C2H5N (Aziridine)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₅N (Aziridine)